N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide

C13H18ClN3O — CID 169367399

IUPACN-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(/N=C(/N)CCl)cc1C
InChIInChI=1S/C13H18ClN3O/c1-3-4-13(18)17-11-6-5-10(7-9(11)2)16-12(15)8-14/h5-7H,3-4,8H2,1-2H3,(H2,15,16)(H,17,18)
InChIKeyJWSKVHBLOKIFDH-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.96
Rot. Bonds5

About N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide

N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide (PubChem CID 169367399) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide.

Molecular Properties

Compound NameN-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide
PubChem CID169367399
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC NameN-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(/N=C(/N)CCl)cc1C
InChIInChI=1S/C13H18ClN3O/c1-3-4-13(18)17-11-6-5-10(7-9(11)2)16-12(15)8-14/h5-7H,3-4,8H2,1-2H3,(H2,15,16)(H,17,18)
InChIKeyJWSKVHBLOKIFDH-UHFFFAOYSA-N
XLogP2.96
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.96
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

N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide
CID 169365950
N-[4-[(1-amino-2-chloroethylidene)amino]-2-chlorophenyl]propanamide
CID 169367851
N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide
CID 169366318
N-(4-azido-2-methylphenyl)butanamide
CID 169325549
N-[2-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]pentanamide
CID 169365917
2-chloro-N'-(4-fluoro-3-methylphenyl)ethanimidamide
CID 169364929
4-(2-butanoylhydrazinyl)-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 5199281
4-(butanoylamino)-N,3-dimethylbenzamide
CID 61216786
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide
CID 62104147
N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111092341
N-[2-(2,4-dimethylanilino)-2-oxoethyl]butanamide
CID 47205616

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide?
The IUPAC name of N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide (CID 169367399) is N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide.
What is the SMILES notation for N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide?
The canonical SMILES for N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide is CCCC(=O)Nc1ccc(/N=C(/N)CCl)cc1C.
What is the InChIKey of N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide?
The InChIKey is JWSKVHBLOKIFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-3-4-13(18)17-11-6-5-10(7-9(11)2)16-12(15)8-14/h5-7H,3-4,8H2,1-2H3,(H2,15,16)(H,17,18).
What are the key properties of N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide?
N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide has a molecular weight of 267.76 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide is sourced from PubChem (CID 169367399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).