3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide

C11H14ClN3O — CID 169366346

IUPAC3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide
SMILESCNC(=O)c1cccc(/N=C(/N)CCl)c1C
InChIInChI=1S/C11H14ClN3O/c1-7-8(11(16)14-2)4-3-5-9(7)15-10(13)6-12/h3-5H,6H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyONMPDKNGEOWWAY-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.58
Rot. Bonds3

About 3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide

3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide (PubChem CID 169366346) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide
PubChem CID169366346
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide
SMILESCNC(=O)c1cccc(/N=C(/N)CCl)c1C
InChIInChI=1S/C11H14ClN3O/c1-7-8(11(16)14-2)4-3-5-9(7)15-10(13)6-12/h3-5H,6H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyONMPDKNGEOWWAY-UHFFFAOYSA-N
XLogP1.58
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N'-(3-chloro-2-methylphenyl)ethanimidamide
CID 169369825
3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide
CID 169365893
2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide
CID 169365781
ethane;N,2,3-trimethylbenzamide
CID 178108869
3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide
CID 169365900
2-[(1-amino-2-chloroethylidene)amino]-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 169367330
2-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoic acid
CID 169365012
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293
tert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate
CID 169365806
2-chloro-N'-(3-fluoro-2,4-dimethylphenyl)ethanimidamide
CID 169368780
2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide
CID 169367941
2-chloro-N'-[2-(2-methylphenyl)phenyl]ethanimidamide
CID 169367126

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide?
The IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide (CID 169366346) is 3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide.
What is the SMILES notation for 3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide?
The canonical SMILES for 3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide is CNC(=O)c1cccc(/N=C(/N)CCl)c1C.
What is the InChIKey of 3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide?
The InChIKey is ONMPDKNGEOWWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-7-8(11(16)14-2)4-3-5-9(7)15-10(13)6-12/h3-5H,6H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of 3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide?
3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide has a molecular weight of 239.71 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide is sourced from PubChem (CID 169366346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).