N-[1-[(3-methoxyphenyl)methyl]cyclohexyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C20H30N2O — CID 21319668

IUPACN-[1-[(3-methoxyphenyl)methyl]cyclohexyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCOc1cccc(CC2(NC3=NCCCCC3)CCCCC2)c1
InChIInChI=1S/C20H30N2O/c1-23-18-10-8-9-17(15-18)16-20(12-5-3-6-13-20)22-19-11-4-2-7-14-21-19/h8-10,15H,2-7,11-14,16H2,1H3,(H,21,22)
InChIKeyPETUUNFDQWHNQG-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.50
Rot. Bonds4

About N-[1-[(3-methoxyphenyl)methyl]cyclohexyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[1-[(3-methoxyphenyl)methyl]cyclohexyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 21319668) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is N-[1-[(3-methoxyphenyl)methyl]cyclohexyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[1-[(3-methoxyphenyl)methyl]cyclohexyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID21319668
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC NameN-[1-[(3-methoxyphenyl)methyl]cyclohexyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCOc1cccc(CC2(NC3=NCCCCC3)CCCCC2)c1
InChIInChI=1S/C20H30N2O/c1-23-18-10-8-9-17(15-18)16-20(12-5-3-6-13-20)22-19-11-4-2-7-14-21-19/h8-10,15H,2-7,11-14,16H2,1H3,(H,21,22)
InChIKeyPETUUNFDQWHNQG-UHFFFAOYSA-N
XLogP4.50
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-[(3-methoxyphenyl)methyl]cyclohexyl]-3,4,5,6-tetrahydro-2H-azepin-7-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

1-[(3-methoxyphenyl)methyl]-N-methylcyclohexan-1-amine
CID 82129111
1-[(3-methoxyphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80611133
[1-[(3-methoxyphenyl)methyl]cyclooctyl]methanamine
CID 80603141
1-[(3-methoxyphenyl)methyl]cyclopropan-1-ol
CID 62669869
1-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 69477572
N-[1-[2-(3-methoxyphenyl)ethyl]cyclohexyl]acetamide
CID 70592832
N-[1-(chloromethyl)cyclohexyl]-2-(3-methoxyphenyl)acetamide
CID 114303437
1-[[1-(chloromethyl)cyclopentyl]methyl]-3-methoxybenzene
CID 66034461
1-[(1-fluorocyclobutyl)methyl]-3-methoxybenzene
CID 84720329
N-[1-(bromomethyl)cyclopentyl]-2-(3-methoxyphenyl)acetamide
CID 113274875
N-[[1-[(3-methoxyphenyl)methyl]cyclopentyl]methyl]propan-1-amine
CID 62724802
1-amino-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide
CID 119316887

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methoxyphenyl)methyl]cyclohexyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[1-[(3-methoxyphenyl)methyl]cyclohexyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 21319668) is N-[1-[(3-methoxyphenyl)methyl]cyclohexyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[1-[(3-methoxyphenyl)methyl]cyclohexyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[1-[(3-methoxyphenyl)methyl]cyclohexyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is COc1cccc(CC2(NC3=NCCCCC3)CCCCC2)c1.
What is the InChIKey of N-[1-[(3-methoxyphenyl)methyl]cyclohexyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is PETUUNFDQWHNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-23-18-10-8-9-17(15-18)16-20(12-5-3-6-13-20)22-19-11-4-2-7-14-21-19/h8-10,15H,2-7,11-14,16H2,1H3,(H,21,22).
What are the key properties of N-[1-[(3-methoxyphenyl)methyl]cyclohexyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[1-[(3-methoxyphenyl)methyl]cyclohexyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 314.47 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-methoxyphenyl)methyl]cyclohexyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 21319668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).