(1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine

C16H23ClN2 — CID 82751036

IUPAC(1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine
SMILESC[C@H](N)c1ccc(N2CCC3CCCCC32)c(Cl)c1
InChIInChI=1S/C16H23ClN2/c1-11(18)13-6-7-16(14(17)10-13)19-9-8-12-4-2-3-5-15(12)19/h6-7,10-12,15H,2-5,8-9,18H2,1H3/t11-,12?,15?/m0/s1
InChIKeyVTVHTTCTCYSCQZ-BZUNDVKYSA-N
MW278.83 g/mol
LogP4.13
Rot. Bonds2

About (1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine

(1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine (PubChem CID 82751036) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is (1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine
PubChem CID82751036
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name(1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine
SMILESC[C@H](N)c1ccc(N2CCC3CCCCC32)c(Cl)c1
InChIInChI=1S/C16H23ClN2/c1-11(18)13-6-7-16(14(17)10-13)19-9-8-12-4-2-3-5-15(12)19/h6-7,10-12,15H,2-5,8-9,18H2,1H3/t11-,12?,15?/m0/s1
InChIKeyVTVHTTCTCYSCQZ-BZUNDVKYSA-N
XLogP4.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine with MolForge

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Related Compounds

(1R)-1-[3-chloro-4-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanamine
CID 63368798
(1R)-1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-chlorophenyl]ethanamine
CID 65321011
(1S)-1-[3-chloro-4-(2-methylpiperidin-1-yl)phenyl]ethanamine
CID 55190288
1-[3-chloro-4-(2-methylpyrrolidin-1-yl)phenyl]ethanamine
CID 62909542
(1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)phenyl]ethanamine
CID 82750821
(1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine
CID 104690209
[1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol
CID 104891529
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide
CID 82747165
1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]ethanamine
CID 63623731
(1R)-1-[3-chloro-4-(3-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935727
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline
CID 82746682
1-[3-chloro-4-(3,4-dimethylpyrrolidin-1-yl)phenyl]ethanamine
CID 79188821

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine?
The IUPAC name of (1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine (CID 82751036) is (1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine is C[C@H](N)c1ccc(N2CCC3CCCCC32)c(Cl)c1.
What is the InChIKey of (1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine?
The InChIKey is VTVHTTCTCYSCQZ-BZUNDVKYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-11(18)13-6-7-16(14(17)10-13)19-9-8-12-4-2-3-5-15(12)19/h6-7,10-12,15H,2-5,8-9,18H2,1H3/t11-,12?,15?/m0/s1.
What are the key properties of (1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine?
(1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine has a molecular weight of 278.83 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine is sourced from PubChem (CID 82751036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).