5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide

C17H17N3O — CID 102705125

IUPAC5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide
SMILESCc1cc(C)c(C(=O)NCc2cccc(C#N)c2)cc1N
InChIInChI=1S/C17H17N3O/c1-11-6-12(2)16(19)8-15(11)17(21)20-10-14-5-3-4-13(7-14)9-18/h3-8H,10,19H2,1-2H3,(H,20,21)
InChIKeyCJZQFANISNPDSV-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.69
Rot. Bonds3

About 5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide

5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide (PubChem CID 102705125) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound Name5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide
PubChem CID102705125
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide
SMILESCc1cc(C)c(C(=O)NCc2cccc(C#N)c2)cc1N
InChIInChI=1S/C17H17N3O/c1-11-6-12(2)16(19)8-15(11)17(21)20-10-14-5-3-4-13(7-14)9-18/h3-8H,10,19H2,1-2H3,(H,20,21)
InChIKeyCJZQFANISNPDSV-UHFFFAOYSA-N
XLogP2.69
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(3-cyanophenyl)methyl]-2-methylbenzamide
CID 61101981
2-amino-N-[(3-cyanophenyl)methyl]-6-methylbenzamide
CID 61102170
2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide
CID 103853121
3-amino-N-[(3-cyanophenyl)methyl]pyridine-4-carboxamide
CID 105069773
3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide
CID 107120616
N-[(3-cyanophenyl)methyl]-4-hydroxy-3-methylbenzamide
CID 103951763
N-[(3-cyanophenyl)methyl]-2,6-dimethylpyridine-3-carboxamide
CID 47283577
N-[(3-cyanophenyl)methyl]-2,6-difluoro-3-methylbenzamide
CID 82797784
3,5-diamino-N-[(3-cyanophenyl)methyl]benzamide
CID 61103321
3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide
CID 61102742
5-amino-N-[(3,4-difluorophenyl)methyl]-2,4-dimethylbenzamide
CID 102705403
N-[(3-cyanophenyl)methyl]-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104623868

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide?
The IUPAC name of 5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide (CID 102705125) is 5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide.
What is the SMILES notation for 5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide?
The canonical SMILES for 5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide is Cc1cc(C)c(C(=O)NCc2cccc(C#N)c2)cc1N.
What is the InChIKey of 5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide?
The InChIKey is CJZQFANISNPDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-11-6-12(2)16(19)8-15(11)17(21)20-10-14-5-3-4-13(7-14)9-18/h3-8H,10,19H2,1-2H3,(H,20,21).
What are the key properties of 5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide?
5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 102705125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).