2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline

C14H19ClN2 — CID 82746682

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline
SMILESNc1cc(Cl)ccc1N1CCC2CCCCC21
InChIInChI=1S/C14H19ClN2/c15-11-5-6-14(12(16)9-11)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8,16H2
InChIKeyKWRXTVDKPYHCFG-UHFFFAOYSA-N
MW250.77 g/mol
LogP3.69
Rot. Bonds1

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline (PubChem CID 82746682) has the molecular formula C14H19ClN2 and a molecular weight of 250.77 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline
PubChem CID82746682
Molecular FormulaC14H19ClN2
Molecular Weight250.77 g/mol
Exact Mass250.12
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline
SMILESNc1cc(Cl)ccc1N1CCC2CCCCC21
InChIInChI=1S/C14H19ClN2/c15-11-5-6-14(12(16)9-11)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8,16H2
InChIKeyKWRXTVDKPYHCFG-UHFFFAOYSA-N
XLogP3.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 5276384
5-Chloro-2-(pyrrolidin-1-yl)aniline hydrochloride
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7-Chloro-1,2,3,4,10,10a-hexahydro-pyrazino[1,2-a]indole
CID 9859144
(S)-2-(6-Chloro-2,3-dihydro-indol-1-yl)-1-methyl-ethylamine
CID 18735313
Pyrrolo(1,2,3-ef)(1,5)benzodiazepine, 1,2,3,4,6,7-hexahydro-9-chloro-2-phenyl-, monohydrochloride
CID 206835
(2-Amino-4-chlorophenyl)(1-phenylethyl)amine
CID 2922026
N~1~-Benzyl-4-chlorobenzene-1,2-diamine
CID 2385942
5-Chloro-2-(pyrrolidin-1-yl)aniline
CID 285320
1-(6-Chloro-2,3-dihydroindol-1-yl)propan-2-amine
CID 18735341
5-Chloro-2-(pyrrolidin-1-yl)aniline dihydrochloride
CID 43810551
5-chloro-2-(6-fluoro-1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)aniline
CID 165388950
3-chloro-4-fluoro-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]aniline
CID 174317094

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline (CID 82746682) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline is Nc1cc(Cl)ccc1N1CCC2CCCCC21.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline?
The InChIKey is KWRXTVDKPYHCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2/c15-11-5-6-14(12(16)9-11)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8,16H2.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline has a molecular weight of 250.77 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline is sourced from PubChem (CID 82746682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).