3-(Benzylamino)hexahydro-2H-azepin-2-one
TL;DR: 3-(Benzylamino)hexahydro-2H-azepin-2-one (CAS 13147-86-9) is a chemical compound with molecular formula C13H18N2O and molecular weight 218.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(benzylamino)azepan-2-one
Also Known As: 3-(benzylamino)azepan-2-one, 3-(Benzylamino)hexahydro-2H-azepin-2-one, (R)-3-(benzylamino)azepan-2-one, Hexahydro-3-[(phenylmethyl)amino]-2H-azepin-2-one, 2H-Azepin-2-one,hexahydro-3-[(phenylmethyl)amino]-
| Molecular Formula | C13H18N2O |
|---|---|
| Molecular Weight | 218.14 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 41.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 218.1419 |
| Heavy Atoms | 16 |
| Complexity | 224.0 |
Chemical Identifiers
| CAS Number | 13147-86-9 |
|---|---|
| SMILES | C1CCNC(=O)C(C1)NCC2=CC=CC=C2 |
| InChIKey | JRGFAORRKSDLLX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Benzylamino)hexahydro-2H-azepin-2-one (CAS 13147-86-9), with molecular formula C13H18N2O and molecular weight 218.14 g/mol. IUPAC: 3-(benzylamino)azepan-2-one.
Chemical Property Profile of 3-(Benzylamino)hexahydro-2H-azepin-2-one
Property Insights of 3-(Benzylamino)hexahydro-2H-azepin-2-one
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Benzylamino)hexahydro-2H-azepin-2-one. With a topological polar surface area (TPSA) of 41.1 Ų, 3-(Benzylamino)hexahydro-2H-azepin-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Benzylamino)hexahydro-2H-azepin-2-one has 2 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-(Benzylamino)hexahydro-2H-azepin-2-one?
The CAS number of 3-(Benzylamino)hexahydro-2H-azepin-2-one is 13147-86-9.
What is the molecular formula of 3-(Benzylamino)hexahydro-2H-azepin-2-one?
The molecular formula of 3-(Benzylamino)hexahydro-2H-azepin-2-one is C13H18N2O.
What is the molecular weight of 3-(Benzylamino)hexahydro-2H-azepin-2-one?
The molecular weight of 3-(Benzylamino)hexahydro-2H-azepin-2-one is 218.14 g/mol.
Where can I buy 3-(Benzylamino)hexahydro-2H-azepin-2-one?
You can request a quote for 3-(Benzylamino)hexahydro-2H-azepin-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Benzylamino)hexahydro-2H-azepin-2-one?
Yes, KEHONG BIO provides custom synthesis services for 3-(Benzylamino)hexahydro-2H-azepin-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.