2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine

C17H28N2O — CID 60956669

IUPAC2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine
SMILESCCOc1cccc(CNCCN2CCCCCC2)c1
InChIInChI=1S/C17H28N2O/c1-2-20-17-9-7-8-16(14-17)15-18-10-13-19-11-5-3-4-6-12-19/h7-9,14,18H,2-6,10-13,15H2,1H3
InChIKeySLQWZJJIXSUVJM-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.05
Rot. Bonds7

About 2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine

2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine (PubChem CID 60956669) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine
PubChem CID60956669
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine
SMILESCCOc1cccc(CNCCN2CCCCCC2)c1
InChIInChI=1S/C17H28N2O/c1-2-20-17-9-7-8-16(14-17)15-18-10-13-19-11-5-3-4-6-12-19/h7-9,14,18H,2-6,10-13,15H2,1H3
InChIKeySLQWZJJIXSUVJM-UHFFFAOYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 60872169
N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 60957364
2-(4-methylpiperidin-1-yl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60957544
3-ethoxy-N-(2-piperidin-1-ylethyl)aniline
CID 54807153
N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine
CID 63654869
N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
N-[(3-ethoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 113227158
N-[[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 62439724
N-[(3-ethoxyphenyl)methyl]heptan-1-amine
CID 4717571
2-methyl-N-[[3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
CID 63055726
2-(4-chlorophenyl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 17208568
N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine
CID 60873507

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine (CID 60956669) is 2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine is CCOc1cccc(CNCCN2CCCCCC2)c1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine?
The InChIKey is SLQWZJJIXSUVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-2-20-17-9-7-8-16(14-17)15-18-10-13-19-11-5-3-4-6-12-19/h7-9,14,18H,2-6,10-13,15H2,1H3.
What are the key properties of 2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine?
2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine has a molecular weight of 276.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 60956669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).