3-methyl-4-[(2-propylanilino)methyl]benzonitrile

C18H20N2 — CID 114480098

IUPAC3-methyl-4-[(2-propylanilino)methyl]benzonitrile
SMILESCCCc1ccccc1NCc1ccc(C#N)cc1C
InChIInChI=1S/C18H20N2/c1-3-6-16-7-4-5-8-18(16)20-13-17-10-9-15(12-19)11-14(17)2/h4-5,7-11,20H,3,6,13H2,1-2H3
InChIKeyJWZSBBZNUWAPQC-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.43
Rot. Bonds5

About 3-methyl-4-[(2-propylanilino)methyl]benzonitrile

3-methyl-4-[(2-propylanilino)methyl]benzonitrile (PubChem CID 114480098) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-methyl-4-[(2-propylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(2-propylanilino)methyl]benzonitrile
PubChem CID114480098
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name3-methyl-4-[(2-propylanilino)methyl]benzonitrile
SMILESCCCc1ccccc1NCc1ccc(C#N)cc1C
InChIInChI=1S/C18H20N2/c1-3-6-16-7-4-5-8-18(16)20-13-17-10-9-15(12-19)11-14(17)2/h4-5,7-11,20H,3,6,13H2,1-2H3
InChIKeyJWZSBBZNUWAPQC-UHFFFAOYSA-N
XLogP4.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile
CID 114479886
3-hydroxy-4-(2-propylanilino)benzonitrile
CID 143183099
3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile
CID 114479610
4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile
CID 114480755
3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
CID 114480531
3-[(2-aminophenyl)methylamino]-4-methylbenzonitrile
CID 66417871
3-bromo-4-(2-propylanilino)benzonitrile
CID 82797891
2-[(5-cyano-2-methylanilino)methyl]benzamide
CID 62103575
4-[(4-chloro-2-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480034
4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
CID 114480278
2-[(2-propylanilino)methyl]benzoic acid
CID 103246196
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-propylanilino)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(2-propylanilino)methyl]benzonitrile (CID 114480098) is 3-methyl-4-[(2-propylanilino)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(2-propylanilino)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(2-propylanilino)methyl]benzonitrile is CCCc1ccccc1NCc1ccc(C#N)cc1C.
What is the InChIKey of 3-methyl-4-[(2-propylanilino)methyl]benzonitrile?
The InChIKey is JWZSBBZNUWAPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-3-6-16-7-4-5-8-18(16)20-13-17-10-9-15(12-19)11-14(17)2/h4-5,7-11,20H,3,6,13H2,1-2H3.
What are the key properties of 3-methyl-4-[(2-propylanilino)methyl]benzonitrile?
3-methyl-4-[(2-propylanilino)methyl]benzonitrile has a molecular weight of 264.37 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-propylanilino)methyl]benzonitrile is sourced from PubChem (CID 114480098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).