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

C14H20N2 — CID 115558866

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylaniline
SMILESCc1ccc(N)c(N2CC3CCCC3C2)c1
InChIInChI=1S/C14H20N2/c1-10-5-6-13(15)14(7-10)16-8-11-3-2-4-12(11)9-16/h5-7,11-12H,2-4,8-9,15H2,1H3
InChIKeyXJJHHIJYKHDMRI-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.81
Rot. Bonds1

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

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylaniline (PubChem CID 115558866) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylaniline.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylaniline
PubChem CID115558866
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylaniline
SMILESCc1ccc(N)c(N2CC3CCCC3C2)c1
InChIInChI=1S/C14H20N2/c1-10-5-6-13(15)14(7-10)16-8-11-3-2-4-12(11)9-16/h5-7,11-12H,2-4,8-9,15H2,1H3
InChIKeyXJJHHIJYKHDMRI-UHFFFAOYSA-N
XLogP2.81
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.81
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

4-methyl-2-(3-methylazetidin-1-yl)aniline
CID 112557819
2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-methylaniline
CID 97051035
2-(3-tert-butylazetidin-1-yl)-4-methylaniline
CID 112557821
4-methyl-2-pyrrolidin-1-ylaniline
CID 66998612
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylbenzenecarboximidamide
CID 113335752
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline
CID 82747611
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloroaniline
CID 115558894
1-[1-(2-amino-5-methylphenyl)pyrrolidin-3-yl]ethanol
CID 112624192
2-(2-azaspiro[3.3]heptan-2-yl)-4-methylaniline
CID 112557833
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938891
2-(4-tert-butylpiperazin-1-yl)-4-methylaniline
CID 69043764
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide
CID 102683494

Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylaniline?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylaniline (CID 115558866) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylaniline.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylaniline?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylaniline is Cc1ccc(N)c(N2CC3CCCC3C2)c1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylaniline?
The InChIKey is XJJHHIJYKHDMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-10-5-6-13(15)14(7-10)16-8-11-3-2-4-12(11)9-16/h5-7,11-12H,2-4,8-9,15H2,1H3.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylaniline?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylaniline has a molecular weight of 216.33 g/mol, XLogP of 2.81, 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)-4-methylaniline is sourced from PubChem (CID 115558866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).