3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile

C15H22N2 — CID 54942878

IUPAC3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile
SMILESCC(N(C)Cc1cccc(C#N)c1)C(C)(C)C
InChIInChI=1S/C15H22N2/c1-12(15(2,3)4)17(5)11-14-8-6-7-13(9-14)10-16/h6-9,12H,11H2,1-5H3
InChIKeyVIIWQRXRKVTBMR-UHFFFAOYSA-N
MW230.36 g/mol
LogP3.42
Rot. Bonds3

About 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile

3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile (PubChem CID 54942878) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile
PubChem CID54942878
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile
SMILESCC(N(C)Cc1cccc(C#N)c1)C(C)(C)C
InChIInChI=1S/C15H22N2/c1-12(15(2,3)4)17(5)11-14-8-6-7-13(9-14)10-16/h6-9,12H,11H2,1-5H3
InChIKeyVIIWQRXRKVTBMR-UHFFFAOYSA-N
XLogP3.42
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[[3,3-dimethylbutan-2-yl(methyl)amino]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

N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine
CID 55008747
2-[(3-cyanophenyl)methyl-methylamino]propanamide
CID 47170731
4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]pyridine-2-carbonitrile
CID 63886160
3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274509
3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
CID 55010940
3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile
CID 114493808
3-[(3-cyanophenyl)methyl-methylamino]butanehydrazide
CID 63583351
3-(2-methylpropyl)benzonitrile
CID 19024755
2-[(3-cyanophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 42957830
3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile
CID 62968644
1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115579207
3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460263

Frequently Asked Questions

What is the IUPAC name of 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile (CID 54942878) is 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile is CC(N(C)Cc1cccc(C#N)c1)C(C)(C)C.
What is the InChIKey of 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile?
The InChIKey is VIIWQRXRKVTBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-12(15(2,3)4)17(5)11-14-8-6-7-13(9-14)10-16/h6-9,12H,11H2,1-5H3.
What are the key properties of 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile?
3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile has a molecular weight of 230.36 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile is sourced from PubChem (CID 54942878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).