1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine

C17H28N2O — CID 107850209

IUPAC1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine
SMILESCCN1CCCC(NCCc2cccc(OC)c2)CC1
InChIInChI=1S/C17H28N2O/c1-3-19-12-5-7-16(10-13-19)18-11-9-15-6-4-8-17(14-15)20-2/h4,6,8,14,16,18H,3,5,7,9-13H2,1-2H3
InChIKeyPGLCZEPFANDTPZ-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.70
Rot. Bonds6

About 1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine

1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine (PubChem CID 107850209) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine.

Molecular Properties

Compound Name1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine
PubChem CID107850209
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine
SMILESCCN1CCCC(NCCc2cccc(OC)c2)CC1
InChIInChI=1S/C17H28N2O/c1-3-19-12-5-7-16(10-13-19)18-11-9-15-6-4-8-17(14-15)20-2/h4,6,8,14,16,18H,3,5,7,9-13H2,1-2H3
InChIKeyPGLCZEPFANDTPZ-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-methoxyphenyl)ethyl]-N-propylpiperidin-4-amine
CID 107852949
1-ethyl-N-[2-(4-methoxyphenyl)ethyl]piperidin-4-amine
CID 3824332
N-[2-(3-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine
CID 103698593
N-[2-(3-methoxyphenyl)ethyl]-4-methylcyclohexan-1-amine
CID 103698595
3-ethyl-N-[2-(3-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 103698599
N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine
CID 103913830
N-(2-phenylethyl)-1-propylazepan-4-amine
CID 65072843
N-[2-(3-propoxyphenyl)ethyl]cyclopropanamine
CID 64866845
(7R,8aS)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 129421879
(7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 97066612
N-[2-(3-methoxyphenyl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 5195618
N-[[4-[2-(cyclohexylamino)ethyl]phenyl]methyl]-N-ethyl-3-methoxyaniline
CID 142915017

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine?
The IUPAC name of 1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine (CID 107850209) is 1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine.
What is the SMILES notation for 1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine?
The canonical SMILES for 1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine is CCN1CCCC(NCCc2cccc(OC)c2)CC1.
What is the InChIKey of 1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine?
The InChIKey is PGLCZEPFANDTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-3-19-12-5-7-16(10-13-19)18-11-9-15-6-4-8-17(14-15)20-2/h4,6,8,14,16,18H,3,5,7,9-13H2,1-2H3.
What are the key properties of 1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine?
1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine has a molecular weight of 276.42 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine is sourced from PubChem (CID 107850209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).