4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile

C17H18N2 — CID 121277703

IUPAC4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc(C(C)(C)N)cc1
InChIInChI=1S/C17H18N2/c1-12-10-13(11-18)4-9-16(12)14-5-7-15(8-6-14)17(2,3)19/h4-10H,19H2,1-3H3
InChIKeyBNEQLEPLXPQBNQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.73
Rot. Bonds2

About 4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile

4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile (PubChem CID 121277703) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile
PubChem CID121277703
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc(C(C)(C)N)cc1
InChIInChI=1S/C17H18N2/c1-12-10-13(11-18)4-9-16(12)14-5-7-15(8-6-14)17(2,3)19/h4-10H,19H2,1-3H3
InChIKeyBNEQLEPLXPQBNQ-UHFFFAOYSA-N
XLogP3.73
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[4-(2-aminopropan-2-yl)phenyl]-3-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

4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
N-[2-[4-(4-cyano-2-methylphenyl)phenyl]propan-2-yl]formamide
CID 145057809
4-(4-hydroxyphenyl)-3-methylbenzonitrile
CID 22274632
4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
CID 118245635
4-(5-amino-3-pyridinyl)-3-methylbenzonitrile
CID 68614352
4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile
CID 122435770
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile
CID 58200691
4-[4-(2-fluorophenyl)-2-methylphenyl]benzonitrile
CID 118264823
4-amino-3-methylbenzonitrile
CID 7010316
3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159719809
4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile
CID 122435879

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile?
The IUPAC name of 4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile (CID 121277703) is 4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ccc(C(C)(C)N)cc1.
What is the InChIKey of 4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile?
The InChIKey is BNEQLEPLXPQBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-12-10-13(11-18)4-9-16(12)14-5-7-15(8-6-14)17(2,3)19/h4-10H,19H2,1-3H3.
What are the key properties of 4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile?
4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile has a molecular weight of 250.34 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile is sourced from PubChem (CID 121277703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).