2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline

C13H17ClN2 — CID 115558894

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline
SMILESNc1cc(Cl)ccc1N1CC2CCCC2C1
InChIInChI=1S/C13H17ClN2/c14-11-4-5-13(12(15)6-11)16-7-9-2-1-3-10(9)8-16/h4-6,9-10H,1-3,7-8,15H2
InChIKeyJMGDVJSFTSJHSY-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.16
Rot. Bonds1

About 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline (PubChem CID 115558894) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline
PubChem CID115558894
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline
SMILESNc1cc(Cl)ccc1N1CC2CCCC2C1
InChIInChI=1S/C13H17ClN2/c14-11-4-5-13(12(15)6-11)16-7-9-2-1-3-10(9)8-16/h4-6,9-10H,1-3,7-8,15H2
InChIKeyJMGDVJSFTSJHSY-UHFFFAOYSA-N
XLogP3.16
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.16
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

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline
CID 43620175
5-chloro-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]aniline
CID 28605520
5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 114543007
5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]aniline
CID 28820003
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline
CID 82746682
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylaniline
CID 115558866
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone
CID 115558668
N-[[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chlorophenyl]methyl]-2-methylpropan-2-amine
CID 114852910
5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
CID 62987436
1-(2-amino-5-chlorophenyl)pyrrolidine-3,4-diol
CID 106667619
5-chloro-2-(2-methylmorpholin-4-yl)aniline
CID 16772686
5-chloro-2-(1,4-oxazepan-4-yl)aniline
CID 62987959

Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline (CID 115558894) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline is Nc1cc(Cl)ccc1N1CC2CCCC2C1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline?
The InChIKey is JMGDVJSFTSJHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c14-11-4-5-13(12(15)6-11)16-7-9-2-1-3-10(9)8-16/h4-6,9-10H,1-3,7-8,15H2.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline has a molecular weight of 236.75 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline is sourced from PubChem (CID 115558894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).