N-[(2-methoxyphenyl)methyl]-2-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-3-amine

C24H32N2O — CID 57144170

IUPACN-[(2-methoxyphenyl)methyl]-2-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-3-amine
SMILESCOc1ccccc1CNC1CCC2CCCCC2NC1c1ccccc1
InChIInChI=1S/C24H32N2O/c1-27-23-14-8-6-12-20(23)17-25-22-16-15-18-9-5-7-13-21(18)26-24(22)19-10-3-2-4-11-19/h2-4,6,8,10-12,14,18,21-22,24-26H,5,7,9,13,15-17H2,1H3
InChIKeySALZJDPHLYVTDK-UHFFFAOYSA-N
MW364.53 g/mol
LogP4.84
Rot. Bonds5

About N-[(2-methoxyphenyl)methyl]-2-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-3-amine

N-[(2-methoxyphenyl)methyl]-2-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-3-amine (PubChem CID 57144170) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-3-amine.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-3-amine
PubChem CID57144170
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-3-amine
SMILESCOc1ccccc1CNC1CCC2CCCCC2NC1c1ccccc1
InChIInChI=1S/C24H32N2O/c1-27-23-14-8-6-12-20(23)17-25-22-16-15-18-9-5-7-13-21(18)26-24(22)19-10-3-2-4-11-19/h2-4,6,8,10-12,14,18,21-22,24-26H,5,7,9,13,15-17H2,1H3
InChIKeySALZJDPHLYVTDK-UHFFFAOYSA-N
XLogP4.84
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2-methoxyphenyl)methyl]-2-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 18435769
(2R,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 69248691
(2S,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 11616159
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 67291547
trans-(1R,2R)-1-N,2-N-bis[(2-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 71414214
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;dihydrochloride
CID 71311950
2-cyclopentyl-N-[(2-methoxyphenyl)methyl]piperidin-3-amine
CID 19012952
N-[(2-methoxyphenyl)methyl]-7-methyl-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine
CID 18982907
N-[(2-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331524
(2S,3S)-N-[(2-methoxyphenyl)methyl]-2-(4-methylphenyl)piperidin-3-amine
CID 67820293
(3R,4S)-N-[(2-methoxyphenyl)methyl]-3-phenylpiperidin-4-amine;hydrochloride
CID 69059511
trans-(1S,2R)-2-ethyl-N-[(2-methoxyphenyl)methyl]cyclohexan-1-amine
CID 93046208

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-3-amine?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-3-amine (CID 57144170) is N-[(2-methoxyphenyl)methyl]-2-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-3-amine.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-3-amine?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-3-amine is COc1ccccc1CNC1CCC2CCCCC2NC1c1ccccc1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-3-amine?
The InChIKey is SALZJDPHLYVTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O/c1-27-23-14-8-6-12-20(23)17-25-22-16-15-18-9-5-7-13-21(18)26-24(22)19-10-3-2-4-11-19/h2-4,6,8,10-12,14,18,21-22,24-26H,5,7,9,13,15-17H2,1H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-3-amine?
N-[(2-methoxyphenyl)methyl]-2-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-3-amine has a molecular weight of 364.53 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepin-3-amine is sourced from PubChem (CID 57144170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).