4-chloro-3-(1-cyclopropylbutylamino)benzonitrile

C14H17ClN2 — CID 114275946

IUPAC4-chloro-3-(1-cyclopropylbutylamino)benzonitrile
SMILESCCCC(Nc1cc(C#N)ccc1Cl)C1CC1
InChIInChI=1S/C14H17ClN2/c1-2-3-13(11-5-6-11)17-14-8-10(9-16)4-7-12(14)15/h4,7-8,11,13,17H,2-3,5-6H2,1H3
InChIKeyKBFCTWCCWKFDOV-UHFFFAOYSA-N
MW248.76 g/mol
LogP4.20
Rot. Bonds5

About 4-chloro-3-(1-cyclopropylbutylamino)benzonitrile

4-chloro-3-(1-cyclopropylbutylamino)benzonitrile (PubChem CID 114275946) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 4-chloro-3-(1-cyclopropylbutylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-3-(1-cyclopropylbutylamino)benzonitrile
PubChem CID114275946
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name4-chloro-3-(1-cyclopropylbutylamino)benzonitrile
SMILESCCCC(Nc1cc(C#N)ccc1Cl)C1CC1
InChIInChI=1S/C14H17ClN2/c1-2-3-13(11-5-6-11)17-14-8-10(9-16)4-7-12(14)15/h4,7-8,11,13,17H,2-3,5-6H2,1H3
InChIKeyKBFCTWCCWKFDOV-UHFFFAOYSA-N
XLogP4.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-chloro-3-(1-cyclopropylbutylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1-cyclopropylbutylamino)benzonitrile?
The IUPAC name of 4-chloro-3-(1-cyclopropylbutylamino)benzonitrile (CID 114275946) is 4-chloro-3-(1-cyclopropylbutylamino)benzonitrile.
What is the SMILES notation for 4-chloro-3-(1-cyclopropylbutylamino)benzonitrile?
The canonical SMILES for 4-chloro-3-(1-cyclopropylbutylamino)benzonitrile is CCCC(Nc1cc(C#N)ccc1Cl)C1CC1.
What is the InChIKey of 4-chloro-3-(1-cyclopropylbutylamino)benzonitrile?
The InChIKey is KBFCTWCCWKFDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-2-3-13(11-5-6-11)17-14-8-10(9-16)4-7-12(14)15/h4,7-8,11,13,17H,2-3,5-6H2,1H3.
What are the key properties of 4-chloro-3-(1-cyclopropylbutylamino)benzonitrile?
4-chloro-3-(1-cyclopropylbutylamino)benzonitrile has a molecular weight of 248.76 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1-cyclopropylbutylamino)benzonitrile is sourced from PubChem (CID 114275946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).