4-(2-propan-2-yl-4-propylphenyl)benzonitrile

C19H21N — CID 175441217

IUPAC4-(2-propan-2-yl-4-propylphenyl)benzonitrile
SMILESCCCc1ccc(-c2ccc(C#N)cc2)c(C(C)C)c1
InChIInChI=1S/C19H21N/c1-4-5-15-8-11-18(19(12-15)14(2)3)17-9-6-16(13-20)7-10-17/h6-12,14H,4-5H2,1-3H3
InChIKeyDKAORQHOHOLUBB-UHFFFAOYSA-N
MW263.38 g/mol
LogP5.30
Rot. Bonds4

About 4-(2-propan-2-yl-4-propylphenyl)benzonitrile

4-(2-propan-2-yl-4-propylphenyl)benzonitrile (PubChem CID 175441217) has the molecular formula C19H21N and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-(2-propan-2-yl-4-propylphenyl)benzonitrile.

Molecular Properties

Compound Name4-(2-propan-2-yl-4-propylphenyl)benzonitrile
PubChem CID175441217
Molecular FormulaC19H21N
Molecular Weight263.38 g/mol
Exact Mass263.17
IUPAC Name4-(2-propan-2-yl-4-propylphenyl)benzonitrile
SMILESCCCc1ccc(-c2ccc(C#N)cc2)c(C(C)C)c1
InChIInChI=1S/C19H21N/c1-4-5-15-8-11-18(19(12-15)14(2)3)17-9-6-16(13-20)7-10-17/h6-12,14H,4-5H2,1-3H3
InChIKeyDKAORQHOHOLUBB-UHFFFAOYSA-N
XLogP5.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.38
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(2-propan-2-yl-4-propylphenyl)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-(2-propan-2-yl-4-propylphenyl)benzonitrile?
The IUPAC name of 4-(2-propan-2-yl-4-propylphenyl)benzonitrile (CID 175441217) is 4-(2-propan-2-yl-4-propylphenyl)benzonitrile.
What is the SMILES notation for 4-(2-propan-2-yl-4-propylphenyl)benzonitrile?
The canonical SMILES for 4-(2-propan-2-yl-4-propylphenyl)benzonitrile is CCCc1ccc(-c2ccc(C#N)cc2)c(C(C)C)c1.
What is the InChIKey of 4-(2-propan-2-yl-4-propylphenyl)benzonitrile?
The InChIKey is DKAORQHOHOLUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N/c1-4-5-15-8-11-18(19(12-15)14(2)3)17-9-6-16(13-20)7-10-17/h6-12,14H,4-5H2,1-3H3.
What are the key properties of 4-(2-propan-2-yl-4-propylphenyl)benzonitrile?
4-(2-propan-2-yl-4-propylphenyl)benzonitrile has a molecular weight of 263.38 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-yl-4-propylphenyl)benzonitrile is sourced from PubChem (CID 175441217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).