5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide

C16H14ClN3O — CID 61104833

IUPAC5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C16H14ClN3O/c1-20(10-12-4-2-3-11(7-12)9-18)16(21)14-8-13(19)5-6-15(14)17/h2-8H,10,19H2,1H3
InChIKeyHUTMZROEHXIOSH-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.07
Rot. Bonds3

About 5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide

5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide (PubChem CID 61104833) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide
PubChem CID61104833
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C16H14ClN3O/c1-20(10-12-4-2-3-11(7-12)9-18)16(21)14-8-13(19)5-6-15(14)17/h2-8H,10,19H2,1H3
InChIKeyHUTMZROEHXIOSH-UHFFFAOYSA-N
XLogP3.07
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-chloro-N-[(4-cyanophenyl)methyl]-N-methylbenzamide
CID 61107084
5-amino-N-[(3-bromophenyl)methyl]-2-chloro-N-methylbenzamide
CID 61139486
5-amino-N-[(3-cyanophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 81316278
N-[(3-aminophenyl)methyl]-2-chloro-N-methylbenzamide
CID 43457723
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
6-chloro-N-[(3-cyanophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 62233483
N-[(3-cyanophenyl)methyl]-4-hydroxy-N,2-dimethylbenzamide
CID 103863635
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
3-bromo-N-[(3-cyanophenyl)methyl]-2-fluoro-N-methylbenzamide
CID 106544611
N-[(3-cyanophenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide
CID 86925685
N-[(3-cyanophenyl)methyl]-4-fluoro-2-hydroxy-N-methylbenzamide
CID 103829715
N-[(3-cyanophenyl)methyl]-N,2-dimethylpyridine-3-carboxamide
CID 78950805

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide?
The IUPAC name of 5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide (CID 61104833) is 5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide?
The canonical SMILES for 5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide is CN(Cc1cccc(C#N)c1)C(=O)c1cc(N)ccc1Cl.
What is the InChIKey of 5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide?
The InChIKey is HUTMZROEHXIOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-20(10-12-4-2-3-11(7-12)9-18)16(21)14-8-13(19)5-6-15(14)17/h2-8H,10,19H2,1H3.
What are the key properties of 5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide?
5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide has a molecular weight of 299.76 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 61104833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).