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

C15H22N2 — CID 113335546

IUPAC4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline
SMILESNc1ccc(CCN2CC3CCCC3C2)cc1
InChIInChI=1S/C15H22N2/c16-15-6-4-12(5-7-15)8-9-17-10-13-2-1-3-14(13)11-17/h4-7,13-14H,1-3,8-11,16H2
InChIKeyZWCPIWSZXXCLOC-UHFFFAOYSA-N
MW230.36 g/mol
LogP2.54
Rot. Bonds3

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

4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline (PubChem CID 113335546) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline
PubChem CID113335546
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline
SMILESNc1ccc(CCN2CC3CCCC3C2)cc1
InChIInChI=1S/C15H22N2/c16-15-6-4-12(5-7-15)8-9-17-10-13-2-1-3-14(13)11-17/h4-7,13-14H,1-3,8-11,16H2
InChIKeyZWCPIWSZXXCLOC-UHFFFAOYSA-N
XLogP2.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline
CID 84785591
carbanide;ethane;2-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tungsten;yttrium
CID 159349372
1-[2-(4-aminophenyl)ethyl]pyrrolidin-3-ol
CID 62941498
4-[2-(4-cyclopropylpiperazin-1-yl)ethyl]aniline
CID 61440083
4-[2-[3-(4-aminophenoxy)piperidin-1-yl]ethyl]aniline
CID 22363113
1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-5-aminopyridin-2-one
CID 113335564
[2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]methanamine
CID 115560349
(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 104870048
4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)aniline
CID 83817821
4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline
CID 15294221
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
CID 115559167
4-[3-(3,4-dimethoxypyrrolidin-1-yl)propyl]aniline
CID 103533938

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline?
The IUPAC name of 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline (CID 113335546) is 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline.
What is the SMILES notation for 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline?
The canonical SMILES for 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline is Nc1ccc(CCN2CC3CCCC3C2)cc1.
What is the InChIKey of 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline?
The InChIKey is ZWCPIWSZXXCLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c16-15-6-4-12(5-7-15)8-9-17-10-13-2-1-3-14(13)11-17/h4-7,13-14H,1-3,8-11,16H2.
What are the key properties of 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline?
4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline has a molecular weight of 230.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline is sourced from PubChem (CID 113335546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).