(1S)-1-[2-(2-ethylazepan-1-yl)-6-methoxyphenyl]ethanamine

C17H28N2O — CID 104690196

IUPAC(1S)-1-[2-(2-ethylazepan-1-yl)-6-methoxyphenyl]ethanamine
SMILESCCC1CCCCCN1c1cccc(OC)c1[C@H](C)N
InChIInChI=1S/C17H28N2O/c1-4-14-9-6-5-7-12-19(14)15-10-8-11-16(20-3)17(15)13(2)18/h8,10-11,13-14H,4-7,9,12,18H2,1-3H3/t13-,14?/m0/s1
InChIKeyVSGSRQJBQBVOOD-LSLKUGRBSA-N
MW276.42 g/mol
LogP3.87
Rot. Bonds4

About (1S)-1-[2-(2-ethylazepan-1-yl)-6-methoxyphenyl]ethanamine

(1S)-1-[2-(2-ethylazepan-1-yl)-6-methoxyphenyl]ethanamine (PubChem CID 104690196) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is (1S)-1-[2-(2-ethylazepan-1-yl)-6-methoxyphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(2-ethylazepan-1-yl)-6-methoxyphenyl]ethanamine
PubChem CID104690196
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name(1S)-1-[2-(2-ethylazepan-1-yl)-6-methoxyphenyl]ethanamine
SMILESCCC1CCCCCN1c1cccc(OC)c1[C@H](C)N
InChIInChI=1S/C17H28N2O/c1-4-14-9-6-5-7-12-19(14)15-10-8-11-16(20-3)17(15)13(2)18/h8,10-11,13-14H,4-7,9,12,18H2,1-3H3/t13-,14?/m0/s1
InChIKeyVSGSRQJBQBVOOD-LSLKUGRBSA-N
XLogP3.87
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[2-[(1S)-1-aminoethyl]-3-methoxyphenyl]-3-methylpyrrolidin-2-yl]methanol
CID 102781715
2-[1-(2-methoxyphenyl)piperidin-2-yl]ethanamine
CID 82389615
(1R)-1-[2-(2-ethylazepan-1-yl)phenyl]ethanol
CID 104690574
2-(2-ethylazepan-1-yl)-6-fluoroaniline
CID 104688888
(1R)-1-[2-(2-ethylpiperidin-1-yl)-5-fluorophenyl]ethanamine
CID 63368240
[2-(2-ethylazepan-1-yl)phenyl]methanamine
CID 104688934
4-(2-ethylpiperidin-1-yl)-6-(2-methoxyphenoxy)pyrimidin-5-amine
CID 19140576
N-[[2-(2-ethylazepan-1-yl)phenyl]methyl]propan-2-amine
CID 104690764
4-(2-ethylpiperidin-1-yl)-5-fluoro-2-methoxyaniline
CID 107258766
1-[2-methoxy-6-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 113388932
(1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine
CID 104690209
(1S)-1-[3-bromo-4-(2-ethylpiperidin-1-yl)phenyl]ethanamine
CID 63368268

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(2-ethylazepan-1-yl)-6-methoxyphenyl]ethanamine?
The IUPAC name of (1S)-1-[2-(2-ethylazepan-1-yl)-6-methoxyphenyl]ethanamine (CID 104690196) is (1S)-1-[2-(2-ethylazepan-1-yl)-6-methoxyphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(2-ethylazepan-1-yl)-6-methoxyphenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(2-ethylazepan-1-yl)-6-methoxyphenyl]ethanamine is CCC1CCCCCN1c1cccc(OC)c1[C@H](C)N.
What is the InChIKey of (1S)-1-[2-(2-ethylazepan-1-yl)-6-methoxyphenyl]ethanamine?
The InChIKey is VSGSRQJBQBVOOD-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H28N2O/c1-4-14-9-6-5-7-12-19(14)15-10-8-11-16(20-3)17(15)13(2)18/h8,10-11,13-14H,4-7,9,12,18H2,1-3H3/t13-,14?/m0/s1.
What are the key properties of (1S)-1-[2-(2-ethylazepan-1-yl)-6-methoxyphenyl]ethanamine?
(1S)-1-[2-(2-ethylazepan-1-yl)-6-methoxyphenyl]ethanamine has a molecular weight of 276.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(2-ethylazepan-1-yl)-6-methoxyphenyl]ethanamine is sourced from PubChem (CID 104690196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).