4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile

C12H17N3 — CID 115303800

IUPAC4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile
SMILESCc1cc(NCC(C)(C)N)ccc1C#N
InChIInChI=1S/C12H17N3/c1-9-6-11(5-4-10(9)7-13)15-8-12(2,3)14/h4-6,15H,8,14H2,1-3H3
InChIKeyZPMBLCMTMPBZTJ-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.02
Rot. Bonds3

About 4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile

4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile (PubChem CID 115303800) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile
PubChem CID115303800
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile
SMILESCc1cc(NCC(C)(C)N)ccc1C#N
InChIInChI=1S/C12H17N3/c1-9-6-11(5-4-10(9)7-13)15-8-12(2,3)14/h4-6,15H,8,14H2,1-3H3
InChIKeyZPMBLCMTMPBZTJ-UHFFFAOYSA-N
XLogP2.02
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile 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

5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile
CID 81277441
4-hydrazinyl-2-methylbenzonitrile;hydrochloride
CID 46915033
4-(benzylamino)-2-methylbenzonitrile
CID 81272992
4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile
CID 81279522
6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid
CID 81274513
2-methyl-4-(pyridin-4-ylmethylamino)benzonitrile
CID 81274455
2-methyl-4-(2-phenylethylamino)benzonitrile
CID 81273543
2-methyl-4-[(4-methylsulfonylphenyl)methylamino]benzonitrile
CID 81269901
3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea
CID 83111545
4-(4-methoxybutylamino)-2-methylbenzonitrile
CID 81273563
2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile
CID 104761629

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile?
The IUPAC name of 4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile (CID 115303800) is 4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile?
The canonical SMILES for 4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile is Cc1cc(NCC(C)(C)N)ccc1C#N.
What is the InChIKey of 4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile?
The InChIKey is ZPMBLCMTMPBZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-9-6-11(5-4-10(9)7-13)15-8-12(2,3)14/h4-6,15H,8,14H2,1-3H3.
What are the key properties of 4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile?
4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile has a molecular weight of 203.29 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile is sourced from PubChem (CID 115303800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).