(1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine

C16H25ClN2 — CID 104690209

IUPAC(1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine
SMILESCCC1CCCCCN1c1ccc([C@H](C)N)cc1Cl
InChIInChI=1S/C16H25ClN2/c1-3-14-7-5-4-6-10-19(14)16-9-8-13(12(2)18)11-15(16)17/h8-9,11-12,14H,3-7,10,18H2,1-2H3/t12-,14?/m0/s1
InChIKeyXOXSTALOTSVHPZ-NBFOIZRFSA-N
MW280.84 g/mol
LogP4.52
Rot. Bonds3

About (1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine

(1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine (PubChem CID 104690209) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine
PubChem CID104690209
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name(1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine
SMILESCCC1CCCCCN1c1ccc([C@H](C)N)cc1Cl
InChIInChI=1S/C16H25ClN2/c1-3-14-7-5-4-6-10-19(14)16-9-8-13(12(2)18)11-15(16)17/h8-9,11-12,14H,3-7,10,18H2,1-2H3/t12-,14?/m0/s1
InChIKeyXOXSTALOTSVHPZ-NBFOIZRFSA-N
XLogP4.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol
CID 104690625
[1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol
CID 104891529
(1R)-1-[3-chloro-4-(2-ethylpiperidin-1-yl)phenyl]ethanol
CID 55184827
1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine
CID 104690188
(1S)-1-[3-bromo-4-(2-ethylpiperidin-1-yl)phenyl]ethanamine
CID 63368268
1-[3-chloro-4-(2-ethylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 63533265
(1S)-1-[3-chloro-4-(2-methylpiperidin-1-yl)phenyl]ethanamine
CID 55190288
(1R)-1-[3-chloro-4-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanamine
CID 63368798
1-[3-chloro-4-(2-methylpyrrolidin-1-yl)phenyl]ethanamine
CID 62909542
3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde
CID 104690433
(1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine
CID 82751036
(1R)-1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-chlorophenyl]ethanamine
CID 65321011

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine (CID 104690209) is (1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine is CCC1CCCCCN1c1ccc([C@H](C)N)cc1Cl.
What is the InChIKey of (1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine?
The InChIKey is XOXSTALOTSVHPZ-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-3-14-7-5-4-6-10-19(14)16-9-8-13(12(2)18)11-15(16)17/h8-9,11-12,14H,3-7,10,18H2,1-2H3/t12-,14?/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine?
(1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine has a molecular weight of 280.84 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine is sourced from PubChem (CID 104690209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).