2-[(4-amino-3,5-dimethylphenyl)methyl]-3-anilinoprop-2-enenitrile

C18H19N3 — CID 70418802

IUPAC2-[(4-amino-3,5-dimethylphenyl)methyl]-3-anilinoprop-2-enenitrile
SMILESCc1cc(CC(C#N)=CNc2ccccc2)cc(C)c1N
InChIInChI=1S/C18H19N3/c1-13-8-15(9-14(2)18(13)20)10-16(11-19)12-21-17-6-4-3-5-7-17/h3-9,12,21H,10,20H2,1-2H3
InChIKeyNRVAWNFHGVVYGU-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.95
Rot. Bonds4

About 2-[(4-amino-3,5-dimethylphenyl)methyl]-3-anilinoprop-2-enenitrile

2-[(4-amino-3,5-dimethylphenyl)methyl]-3-anilinoprop-2-enenitrile (PubChem CID 70418802) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[(4-amino-3,5-dimethylphenyl)methyl]-3-anilinoprop-2-enenitrile.

Molecular Properties

Compound Name2-[(4-amino-3,5-dimethylphenyl)methyl]-3-anilinoprop-2-enenitrile
PubChem CID70418802
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name2-[(4-amino-3,5-dimethylphenyl)methyl]-3-anilinoprop-2-enenitrile
SMILESCc1cc(CC(C#N)=CNc2ccccc2)cc(C)c1N
InChIInChI=1S/C18H19N3/c1-13-8-15(9-14(2)18(13)20)10-16(11-19)12-21-17-6-4-3-5-7-17/h3-9,12,21H,10,20H2,1-2H3
InChIKeyNRVAWNFHGVVYGU-UHFFFAOYSA-N
XLogP3.95
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3,5-dimethylphenyl)methyl]-3-anilinoprop-2-enenitrile?
The IUPAC name of 2-[(4-amino-3,5-dimethylphenyl)methyl]-3-anilinoprop-2-enenitrile (CID 70418802) is 2-[(4-amino-3,5-dimethylphenyl)methyl]-3-anilinoprop-2-enenitrile.
What is the SMILES notation for 2-[(4-amino-3,5-dimethylphenyl)methyl]-3-anilinoprop-2-enenitrile?
The canonical SMILES for 2-[(4-amino-3,5-dimethylphenyl)methyl]-3-anilinoprop-2-enenitrile is Cc1cc(CC(C#N)=CNc2ccccc2)cc(C)c1N.
What is the InChIKey of 2-[(4-amino-3,5-dimethylphenyl)methyl]-3-anilinoprop-2-enenitrile?
The InChIKey is NRVAWNFHGVVYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-13-8-15(9-14(2)18(13)20)10-16(11-19)12-21-17-6-4-3-5-7-17/h3-9,12,21H,10,20H2,1-2H3.
What are the key properties of 2-[(4-amino-3,5-dimethylphenyl)methyl]-3-anilinoprop-2-enenitrile?
2-[(4-amino-3,5-dimethylphenyl)methyl]-3-anilinoprop-2-enenitrile has a molecular weight of 277.37 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3,5-dimethylphenyl)methyl]-3-anilinoprop-2-enenitrile is sourced from PubChem (CID 70418802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).