(E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile

C12H14N2 — CID 45103307

IUPAC(E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C\c1cc(C)c(N)c(C)c1
InChIInChI=1S/C12H14N2/c1-8(7-13)4-11-5-9(2)12(14)10(3)6-11/h4-6H,14H2,1-3H3/b8-4+
InChIKeyJAZIUYVSJZCIFV-XBXARRHUSA-N
MW186.26 g/mol
LogP2.81
Rot. Bonds1

About (E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile

(E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile (PubChem CID 45103307) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is (E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile
PubChem CID45103307
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name(E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C\c1cc(C)c(N)c(C)c1
InChIInChI=1S/C12H14N2/c1-8(7-13)4-11-5-9(2)12(14)10(3)6-11/h4-6H,14H2,1-3H3/b8-4+
InChIKeyJAZIUYVSJZCIFV-XBXARRHUSA-N
XLogP2.81
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-hydroxy-3-methylphenyl)-2-methylprop-2-enenitrile
CID 89222772
(Z)-3-[4-[(Z)-2-cyanoprop-1-enyl]phenyl]-2-methylprop-2-enenitrile
CID 70973413
(Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile
CID 71313211
(Z)-3-(4-hydroxyphenyl)-2-methylprop-2-enenitrile
CID 131354585
3-(4-fluorophenyl)-2-methylprop-2-enenitrile
CID 4610546
4-amino-3,5-dimethylbenzamide;prop-2-enenitrile
CID 175401876
3-[5-(2-cyanoprop-1-enyl)-3-ethenyl-2-methylphenyl]-2-methylprop-2-enoic acid
CID 70453867
3-(2,5-dimethoxy-4-methylphenyl)-2-methylprop-2-enenitrile
CID 59062076
3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten
CID 159370728
(E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile
CID 90134216
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
(E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol
CID 124639792

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile (CID 45103307) is (E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile is C/C(C#N)=C\c1cc(C)c(N)c(C)c1.
What is the InChIKey of (E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile?
The InChIKey is JAZIUYVSJZCIFV-XBXARRHUSA-N. The full InChI is InChI=1S/C12H14N2/c1-8(7-13)4-11-5-9(2)12(14)10(3)6-11/h4-6H,14H2,1-3H3/b8-4+.
What are the key properties of (E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile?
(E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile has a molecular weight of 186.26 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 45103307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).