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

C17H25ClN2 — CID 114862123

IUPAC1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-chlorophenyl]propan-2-amine
SMILESCC(N)Cc1ccc(Cl)cc1N1CCC2CCCCC21
InChIInChI=1S/C17H25ClN2/c1-12(19)10-14-6-7-15(18)11-17(14)20-9-8-13-4-2-3-5-16(13)20/h6-7,11-13,16H,2-5,8-10,19H2,1H3
InChIKeyZCMKYLJKCHRQLX-UHFFFAOYSA-N
MW292.85 g/mol
LogP4.00
Rot. Bonds3

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

1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-chlorophenyl]propan-2-amine (PubChem CID 114862123) has the molecular formula C17H25ClN2 and a molecular weight of 292.85 g/mol. Its IUPAC name is 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-chlorophenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-chlorophenyl]propan-2-amine
PubChem CID114862123
Molecular FormulaC17H25ClN2
Molecular Weight292.85 g/mol
Exact Mass292.17
IUPAC Name1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-chlorophenyl]propan-2-amine
SMILESCC(N)Cc1ccc(Cl)cc1N1CCC2CCCCC21
InChIInChI=1S/C17H25ClN2/c1-12(19)10-14-6-7-15(18)11-17(14)20-9-8-13-4-2-3-5-16(13)20/h6-7,11-13,16H,2-5,8-10,19H2,1H3
InChIKeyZCMKYLJKCHRQLX-UHFFFAOYSA-N
XLogP4.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.85
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[4-chloro-2-(2-ethylazepan-1-yl)phenyl]propan-2-amine
CID 114862216
1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine
CID 65322122
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline
CID 82746682
(1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine
CID 82751036
1-[4-chloro-2-(2,5-dimethylmorpholin-4-yl)phenyl]propan-2-amine
CID 114860620
N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorophenyl]methyl]ethanamine
CID 114852999
1-[4-chloro-2-(3-ethylpyrrolidin-1-yl)phenyl]propan-2-amine
CID 114862200
1-[4-chloro-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]propan-2-amine
CID 114861717
1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine
CID 114861896
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile
CID 82746847
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chlorophenyl]-N-methylmethanamine
CID 102727327
1-[4-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]propan-2-amine
CID 114860254

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-chlorophenyl]propan-2-amine?
The IUPAC name of 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-chlorophenyl]propan-2-amine (CID 114862123) is 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-chlorophenyl]propan-2-amine.
What is the SMILES notation for 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-chlorophenyl]propan-2-amine?
The canonical SMILES for 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-chlorophenyl]propan-2-amine is CC(N)Cc1ccc(Cl)cc1N1CCC2CCCCC21.
What is the InChIKey of 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-chlorophenyl]propan-2-amine?
The InChIKey is ZCMKYLJKCHRQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2/c1-12(19)10-14-6-7-15(18)11-17(14)20-9-8-13-4-2-3-5-16(13)20/h6-7,11-13,16H,2-5,8-10,19H2,1H3.
What are the key properties of 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-chlorophenyl]propan-2-amine?
1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-chlorophenyl]propan-2-amine has a molecular weight of 292.85 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-chlorophenyl]propan-2-amine is sourced from PubChem (CID 114862123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).