N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide

C13H18ClN3O — CID 169366318

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

About N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide

N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide (PubChem CID 169366318) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide.

Molecular Properties

Compound NameN-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide
PubChem CID169366318
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC NameN-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C)c(/N=C(/N)CCl)c1
InChIInChI=1S/C13H18ClN3O/c1-3-4-13(18)16-10-6-5-9(2)11(7-10)17-12(15)8-14/h5-7H,3-4,8H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyRRUSAHBQARUVBM-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-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]-2-(dimethylamino)acetamide
CID 169365615
N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]cyclopentanecarboxamide
CID 169366320
N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide
CID 169367399
3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide
CID 169365893
N-(3-acetyl-4-methylphenyl)butanamide;ethane
CID 153353610
3-chloro-N-(3-hydroxy-4-methylphenyl)propanamide
CID 107701176
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
N-[3-methyl-4-(methylamino)phenyl]butanamide
CID 175204219
N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]butanamide
CID 47205683
3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide
CID 169366359
N-(3-amino-4-bromophenyl)butanamide
CID 79768270

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide?
The IUPAC name of N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide (CID 169366318) is N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide.
What is the SMILES notation for N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide?
The canonical SMILES for N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide is CCCC(=O)Nc1ccc(C)c(/N=C(/N)CCl)c1.
What is the InChIKey of N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide?
The InChIKey is RRUSAHBQARUVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-3-4-13(18)16-10-6-5-9(2)11(7-10)17-12(15)8-14/h5-7H,3-4,8H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide?
N-[3-[(1-amino-2-chloroethylidene)amino]-4-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-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide is sourced from PubChem (CID 169366318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).