2-amino-3-tert-butyl-5-[4-(dimethylamino)phenyl]benzonitrile

C19H23N3 — CID 642794

IUPAC2-amino-3-tert-butyl-5-[4-(dimethylamino)phenyl]benzonitrile
SMILESCN(C)c1ccc(-c2cc(C#N)c(N)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C19H23N3/c1-19(2,3)17-11-14(10-15(12-20)18(17)21)13-6-8-16(9-7-13)22(4)5/h6-11H,21H2,1-5H3
InChIKeyVYZMGZZUBIXXBM-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.17
Rot. Bonds2

About 2-amino-3-tert-butyl-5-[4-(dimethylamino)phenyl]benzonitrile

2-amino-3-tert-butyl-5-[4-(dimethylamino)phenyl]benzonitrile (PubChem CID 642794) has the molecular formula C19H23N3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-amino-3-tert-butyl-5-[4-(dimethylamino)phenyl]benzonitrile.

Molecular Properties

Compound Name2-amino-3-tert-butyl-5-[4-(dimethylamino)phenyl]benzonitrile
PubChem CID642794
Molecular FormulaC19H23N3
Molecular Weight293.41 g/mol
Exact Mass293.19
IUPAC Name2-amino-3-tert-butyl-5-[4-(dimethylamino)phenyl]benzonitrile
SMILESCN(C)c1ccc(-c2cc(C#N)c(N)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C19H23N3/c1-19(2,3)17-11-14(10-15(12-20)18(17)21)13-6-8-16(9-7-13)22(4)5/h6-11H,21H2,1-5H3
InChIKeyVYZMGZZUBIXXBM-UHFFFAOYSA-N
XLogP4.17
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[4-(dimethylamino)phenyl]indolizine-8-carbonitrile
CID 66841279
4-[4-(dimethylamino)phenyl]-N,N-dimethylaniline;ethane
CID 91522137
2-[4-(dimethylamino)phenyl]-5-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 144545519
2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile
CID 622823
4-[(E)-2-[4-[3-tert-butyl-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]phenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 20749560
4-[4-(dimethylamino)phenyl]-2-fluoro-6-methylaniline
CID 175068481
6-[4-(dimethylamino)phenyl]quinoline-4-carbonitrile;ethane
CID 142527643
3-tert-butyl-4-[2-tert-butyl-4-(dimethylamino)phenyl]-N,N-dimethylaniline
CID 169016365
5-(dimethylamino)-2-iodobenzonitrile
CID 102420664
2-amino-4-[4-(dimethylamino)phenyl]-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 4659292
4-[4-(dimethylamino)phenyl]-2-fluoro-6-methoxyaniline
CID 174997411
2-amino-5-[2,2-dimethylpropyl(methyl)amino]benzonitrile
CID 115499344

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-tert-butyl-5-[4-(dimethylamino)phenyl]benzonitrile?
The IUPAC name of 2-amino-3-tert-butyl-5-[4-(dimethylamino)phenyl]benzonitrile (CID 642794) is 2-amino-3-tert-butyl-5-[4-(dimethylamino)phenyl]benzonitrile.
What is the SMILES notation for 2-amino-3-tert-butyl-5-[4-(dimethylamino)phenyl]benzonitrile?
The canonical SMILES for 2-amino-3-tert-butyl-5-[4-(dimethylamino)phenyl]benzonitrile is CN(C)c1ccc(-c2cc(C#N)c(N)c(C(C)(C)C)c2)cc1.
What is the InChIKey of 2-amino-3-tert-butyl-5-[4-(dimethylamino)phenyl]benzonitrile?
The InChIKey is VYZMGZZUBIXXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3/c1-19(2,3)17-11-14(10-15(12-20)18(17)21)13-6-8-16(9-7-13)22(4)5/h6-11H,21H2,1-5H3.
What are the key properties of 2-amino-3-tert-butyl-5-[4-(dimethylamino)phenyl]benzonitrile?
2-amino-3-tert-butyl-5-[4-(dimethylamino)phenyl]benzonitrile has a molecular weight of 293.41 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-tert-butyl-5-[4-(dimethylamino)phenyl]benzonitrile is sourced from PubChem (CID 642794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).