4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile

C19H22N2 — CID 60776869

IUPAC4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
SMILESCC(C)(C)c1ccc(CNCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H22N2/c1-19(2,3)18-10-8-17(9-11-18)14-21-13-16-6-4-15(12-20)5-7-16/h4-11,21H,13-14H2,1-3H3
InChIKeyYCPFDTKBCQIBFU-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.15
Rot. Bonds4

About 4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile

4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile (PubChem CID 60776869) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
PubChem CID60776869
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
SMILESCC(C)(C)c1ccc(CNCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H22N2/c1-19(2,3)18-10-8-17(9-11-18)14-21-13-16-6-4-15(12-20)5-7-16/h4-11,21H,13-14H2,1-3H3
InChIKeyYCPFDTKBCQIBFU-UHFFFAOYSA-N
XLogP4.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60776871
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
4-[(4-tert-butylphenyl)sulfanylmethyl]benzonitrile
CID 43235146
4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile
CID 43740761
4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile
CID 63052744
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile
CID 103911853
4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 106816587
4-(2-chloropropan-2-yl)benzonitrile
CID 14270496
4-(1,1-difluoroethyl)benzonitrile
CID 67181521
4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile
CID 102267120
4-[2-[4-[[[4-[2-[4-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]ethyl]phenyl]methylamino]methyl]phenyl]ethyl]-N-[4-[2-[4-[[[4-[2-[4-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]ethyl]phenyl]methylamino]methyl]phenyl]ethyl]phenyl]aniline
CID 101478316

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile (CID 60776869) is 4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile is CC(C)(C)c1ccc(CNCc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile?
The InChIKey is YCPFDTKBCQIBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c1-19(2,3)18-10-8-17(9-11-18)14-21-13-16-6-4-15(12-20)5-7-16/h4-11,21H,13-14H2,1-3H3.
What are the key properties of 4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile?
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile has a molecular weight of 278.40 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 60776869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).