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

C18H25N3 — CID 69063570

IUPAC4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile
SMILESN#Cc1ccc(NCCCCN2CC3CCCC3C2)cc1
InChIInChI=1S/C18H25N3/c19-12-15-6-8-18(9-7-15)20-10-1-2-11-21-13-16-4-3-5-17(16)14-21/h6-9,16-17,20H,1-5,10-11,13-14H2
InChIKeyDNVHOBADMBPHMY-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.48
Rot. Bonds6

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

4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile (PubChem CID 69063570) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile.

Molecular Properties

Compound Name4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile
PubChem CID69063570
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile
SMILESN#Cc1ccc(NCCCCN2CC3CCCC3C2)cc1
InChIInChI=1S/C18H25N3/c19-12-15-6-8-18(9-7-15)20-10-1-2-11-21-13-16-4-3-5-17(16)14-21/h6-9,16-17,20H,1-5,10-11,13-14H2
InChIKeyDNVHOBADMBPHMY-UHFFFAOYSA-N
XLogP3.48
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile?
The IUPAC name of 4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile (CID 69063570) is 4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile.
What is the SMILES notation for 4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile?
The canonical SMILES for 4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile is N#Cc1ccc(NCCCCN2CC3CCCC3C2)cc1.
What is the InChIKey of 4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile?
The InChIKey is DNVHOBADMBPHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c19-12-15-6-8-18(9-7-15)20-10-1-2-11-21-13-16-4-3-5-17(16)14-21/h6-9,16-17,20H,1-5,10-11,13-14H2.
What are the key properties of 4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile?
4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile has a molecular weight of 283.42 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile is sourced from PubChem (CID 69063570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).