3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide

C12H16ClN3O — CID 169365900

IUPAC3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccccc1/N=C(/N)CCl
InChIInChI=1S/C12H16ClN3O/c1-15-12(17)7-6-9-4-2-3-5-10(9)16-11(14)8-13/h2-5H,6-8H2,1H3,(H2,14,16)(H,15,17)
InChIKeyLWHHNKDKAUDPFD-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.59
Rot. Bonds5

About 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide

3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide (PubChem CID 169365900) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide
PubChem CID169365900
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccccc1/N=C(/N)CCl
InChIInChI=1S/C12H16ClN3O/c1-15-12(17)7-6-9-4-2-3-5-10(9)16-11(14)8-13/h2-5H,6-8H2,1H3,(H2,14,16)(H,15,17)
InChIKeyLWHHNKDKAUDPFD-UHFFFAOYSA-N
XLogP1.59
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.59
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

3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide
CID 169367026
3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide
CID 169366346
2-[(1-amino-2-chloroethylidene)amino]-N-(4-methylphenyl)benzamide
CID 169365781
methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate
CID 169366626
3-(2-chloro-3-fluorophenyl)-N-methylpropanamide
CID 71030233
3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide
CID 169365893
2-chloro-N'-[2-(2-methylphenyl)phenyl]ethanimidamide
CID 169367126
N-[2-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]pentanamide
CID 169365917
2-[(1-amino-2-chloroethylidene)amino]-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 169367330
2-chloro-N'-[2-(2-methoxyethylamino)phenyl]ethanimidamide
CID 169369850
2-chloro-N'-(3-chloro-2-methylphenyl)ethanimidamide
CID 169369825
N-methyl-4-(2-methylphenyl)butanamide
CID 67667120

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide?
The IUPAC name of 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide (CID 169365900) is 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide.
What is the SMILES notation for 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide?
The canonical SMILES for 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide is CNC(=O)CCc1ccccc1/N=C(/N)CCl.
What is the InChIKey of 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide?
The InChIKey is LWHHNKDKAUDPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-15-12(17)7-6-9-4-2-3-5-10(9)16-11(14)8-13/h2-5H,6-8H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide?
3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide has a molecular weight of 253.73 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide is sourced from PubChem (CID 169365900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).