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

C15H24N2O — CID 103982575

IUPACN-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine
SMILESCOc1cccc([C@H](C)NC2CCCNCC2)c1
InChIInChI=1S/C15H24N2O/c1-12(13-5-3-7-15(11-13)18-2)17-14-6-4-9-16-10-8-14/h3,5,7,11-12,14,16-17H,4,6,8-10H2,1-2H3/t12-,14?/m0/s1
InChIKeyJFZOBWXVDUVZDY-NBFOIZRFSA-N
MW248.37 g/mol
LogP2.49
Rot. Bonds4

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

N-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine (PubChem CID 103982575) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is N-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine
PubChem CID103982575
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC NameN-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine
SMILESCOc1cccc([C@H](C)NC2CCCNCC2)c1
InChIInChI=1S/C15H24N2O/c1-12(13-5-3-7-15(11-13)18-2)17-14-6-4-9-16-10-8-14/h3,5,7,11-12,14,16-17H,4,6,8-10H2,1-2H3/t12-,14?/m0/s1
InChIKeyJFZOBWXVDUVZDY-NBFOIZRFSA-N
XLogP2.49
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one
CID 81373400
N-[(1R)-1-(3-methoxyphenyl)ethyl]oxan-4-amine
CID 81376724
N-[1-(3-methoxyphenyl)ethyl]thian-4-amine
CID 54863730
N-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine
CID 103981019
N-[1-(3-methoxyphenyl)ethyl]oxan-3-amine
CID 55188770
N-[1-(3-methoxyphenyl)ethyl]-1-propan-2-ylazepan-4-amine
CID 65073855
4-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 81376641
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-propylcyclohexan-1-amine
CID 81375811
N-[(1R)-1-(3-methoxyphenyl)ethyl]oxetan-3-amine
CID 81375713
3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066771
N-[(1S)-1-phenylethyl]piperidin-4-amine
CID 81351686
N-[1-(3-methoxyphenyl)ethyl]-1-(2-methylpropyl)piperidin-4-amine
CID 103729416

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine?
The IUPAC name of N-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine (CID 103982575) is N-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine.
What is the SMILES notation for N-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine?
The canonical SMILES for N-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine is COc1cccc([C@H](C)NC2CCCNCC2)c1.
What is the InChIKey of N-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine?
The InChIKey is JFZOBWXVDUVZDY-NBFOIZRFSA-N. The full InChI is InChI=1S/C15H24N2O/c1-12(13-5-3-7-15(11-13)18-2)17-14-6-4-9-16-10-8-14/h3,5,7,11-12,14,16-17H,4,6,8-10H2,1-2H3/t12-,14?/m0/s1.
What are the key properties of N-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine?
N-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine has a molecular weight of 248.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine is sourced from PubChem (CID 103982575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).