N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine

C17H28N2O — CID 84754166

IUPACN-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCCCCC2)c(OC)c1
InChIInChI=1S/C17H28N2O/c1-3-10-18-14-15-8-9-16(17(13-15)20-2)19-11-6-4-5-7-12-19/h8-9,13,18H,3-7,10-12,14H2,1-2H3
InChIKeyWZEQRYLCXURPDN-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.58
Rot. Bonds6

About N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine

N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine (PubChem CID 84754166) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine
PubChem CID84754166
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCCCCC2)c(OC)c1
InChIInChI=1S/C17H28N2O/c1-3-10-18-14-15-8-9-16(17(13-15)20-2)19-11-6-4-5-7-12-19/h8-9,13,18H,3-7,10-12,14H2,1-2H3
InChIKeyWZEQRYLCXURPDN-UHFFFAOYSA-N
XLogP3.58
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-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

2-methoxy-N-[(3-methoxy-4-piperidin-1-ylphenyl)methyl]ethanamine
CID 84754658
N-[(3-ethoxy-4-piperidin-1-ylphenyl)methyl]-2-methoxyethanamine
CID 84749663
N-[(3-methoxy-4-morpholin-4-ylphenyl)methyl]butan-1-amine
CID 84754536
N-[(3-methoxy-4-piperidin-1-ylphenyl)methyl]cyclopropanamine
CID 84754664
N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine
CID 84754178
1-(3-methoxy-4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 84754657
N-[[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 60881136
1-[2-ethoxy-4-(propylaminomethyl)phenyl]piperidin-4-ol
CID 84749929
2-methoxy-N-[[3-methoxy-4-(3-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 84754239
N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine
CID 81148520
1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenyl]piperidin-4-ol
CID 84754739
N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
CID 63060536

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine (CID 84754166) is N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCCCCC2)c(OC)c1.
What is the InChIKey of N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine?
The InChIKey is WZEQRYLCXURPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-3-10-18-14-15-8-9-16(17(13-15)20-2)19-11-6-4-5-7-12-19/h8-9,13,18H,3-7,10-12,14H2,1-2H3.
What are the key properties of N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine?
N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine has a molecular weight of 276.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 84754166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).