6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile

C18H20N2 — CID 134120690

IUPAC6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile
SMILESCc1c(-c2ccc(C(C)(C)C)cc2)ccc(N)c1C#N
InChIInChI=1S/C18H20N2/c1-12-15(9-10-17(20)16(12)11-19)13-5-7-14(8-6-13)18(2,3)4/h5-10H,20H2,1-4H3
InChIKeyKMICHDCQMKAMRI-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.41
Rot. Bonds1

About 6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile

6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile (PubChem CID 134120690) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile.

Molecular Properties

Compound Name6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile
PubChem CID134120690
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile
SMILESCc1c(-c2ccc(C(C)(C)C)cc2)ccc(N)c1C#N
InChIInChI=1S/C18H20N2/c1-12-15(9-10-17(20)16(12)11-19)13-5-7-14(8-6-13)18(2,3)4/h5-10H,20H2,1-4H3
InChIKeyKMICHDCQMKAMRI-UHFFFAOYSA-N
XLogP4.41
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-amino-3-(4-tert-butylphenyl)-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

2-amino-4-(4-tert-butylphenyl)thiophene-3-carbonitrile
CID 71565192
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
2-amino-4-(4-tert-butylphenyl)-6-phenylpyridine-3-carbonitrile
CID 3350002
2-[4-(2-amino-5-tert-butylphenyl)phenyl]-4-tert-butylaniline
CID 52936811
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
2-amino-4-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-methylpyridine-3-carbonitrile
CID 5159861
6-amino-3-[3-(4-chlorophenoxy)-5-fluorophenyl]-2-methylbenzonitrile
CID 134113388
2-amino-6-tert-butyl-4-(4-methylphenyl)pyridine-3-carbonitrile;hydrochloride
CID 17384327
2,6-diamino-3-methylbenzonitrile
CID 19079945
4-(4-tert-butylphenyl)-2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
CID 628684
4-(4-tert-butylphenyl)-6-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19657131
4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile
CID 121277703

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile?
The IUPAC name of 6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile (CID 134120690) is 6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile.
What is the SMILES notation for 6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile?
The canonical SMILES for 6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile is Cc1c(-c2ccc(C(C)(C)C)cc2)ccc(N)c1C#N.
What is the InChIKey of 6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile?
The InChIKey is KMICHDCQMKAMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-12-15(9-10-17(20)16(12)11-19)13-5-7-14(8-6-13)18(2,3)4/h5-10H,20H2,1-4H3.
What are the key properties of 6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile?
6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile has a molecular weight of 264.37 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile is sourced from PubChem (CID 134120690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).