(Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile

C11H12N2 — CID 71313211

IUPAC(Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(/C=C\C#N)cc(C)c1N
InChIInChI=1S/C11H12N2/c1-8-6-10(4-3-5-12)7-9(2)11(8)13/h3-4,6-7H,13H2,1-2H3/b4-3-
InChIKeyJNRBSZUSHVFWIK-ARJAWSKDSA-N
MW172.23 g/mol
LogP2.42
Rot. Bonds1

About (Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile

(Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile (PubChem CID 71313211) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile
PubChem CID71313211
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name(Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(/C=C\C#N)cc(C)c1N
InChIInChI=1S/C11H12N2/c1-8-6-10(4-3-5-12)7-9(2)11(8)13/h3-4,6-7H,13H2,1-2H3/b4-3-
InChIKeyJNRBSZUSHVFWIK-ARJAWSKDSA-N
XLogP2.42
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.42
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

o-Tolidine
CID 8413
2,4-Dimethylaniline
CID 7250
2,6-Dimethylaniline
CID 6896
4,4'-Diamino-3,3'-dimethyldiphenylmethane
CID 13283
2,6-Diethylaniline
CID 11369
2-Ethylaniline
CID 11357
3,3',5,5'-Tetramethylbenzidine
CID 41206
2-Aminobenzonitrile
CID 72913
Diisopropylaniline
CID 32484
4-Ethylaniline
CID 11504
4-Butylaniline
CID 7694
2-Ethyl-6-methylaniline
CID 32485

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile (CID 71313211) is (Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile is Cc1cc(/C=C\C#N)cc(C)c1N.
What is the InChIKey of (Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile?
The InChIKey is JNRBSZUSHVFWIK-ARJAWSKDSA-N. The full InChI is InChI=1S/C11H12N2/c1-8-6-10(4-3-5-12)7-9(2)11(8)13/h3-4,6-7H,13H2,1-2H3/b4-3-.
What are the key properties of (Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile?
(Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile has a molecular weight of 172.23 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 71313211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).