4-[[1-(4-chlorophenyl)cyclopropyl]amino]butanenitrile

C13H15ClN2 — CID 84598097

IUPAC4-[[1-(4-chlorophenyl)cyclopropyl]amino]butanenitrile
SMILESN#CCCCNC1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H15ClN2/c14-12-5-3-11(4-6-12)13(7-8-13)16-10-2-1-9-15/h3-6,16H,1-2,7-8,10H2
InChIKeyWUFOHMXFNDRPBR-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.22
Rot. Bonds5

About 4-[[1-(4-chlorophenyl)cyclopropyl]amino]butanenitrile

4-[[1-(4-chlorophenyl)cyclopropyl]amino]butanenitrile (PubChem CID 84598097) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)cyclopropyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)cyclopropyl]amino]butanenitrile
PubChem CID84598097
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name4-[[1-(4-chlorophenyl)cyclopropyl]amino]butanenitrile
SMILESN#CCCCNC1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H15ClN2/c14-12-5-3-11(4-6-12)13(7-8-13)16-10-2-1-9-15/h3-6,16H,1-2,7-8,10H2
InChIKeyWUFOHMXFNDRPBR-UHFFFAOYSA-N
XLogP3.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[1-(4-chlorophenyl)cyclopropyl]amino]butanenitrile?
The IUPAC name of 4-[[1-(4-chlorophenyl)cyclopropyl]amino]butanenitrile (CID 84598097) is 4-[[1-(4-chlorophenyl)cyclopropyl]amino]butanenitrile.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)cyclopropyl]amino]butanenitrile?
The canonical SMILES for 4-[[1-(4-chlorophenyl)cyclopropyl]amino]butanenitrile is N#CCCCNC1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)cyclopropyl]amino]butanenitrile?
The InChIKey is WUFOHMXFNDRPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c14-12-5-3-11(4-6-12)13(7-8-13)16-10-2-1-9-15/h3-6,16H,1-2,7-8,10H2.
What are the key properties of 4-[[1-(4-chlorophenyl)cyclopropyl]amino]butanenitrile?
4-[[1-(4-chlorophenyl)cyclopropyl]amino]butanenitrile has a molecular weight of 234.73 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)cyclopropyl]amino]butanenitrile is sourced from PubChem (CID 84598097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).