N-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide

C13H16ClNO2 — CID 82044753

IUPACN-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)C(C)Cl)cc1C
InChIInChI=1S/C13H16ClNO2/c1-4-12(16)15-11-6-5-10(7-8(11)2)13(17)9(3)14/h5-7,9H,4H2,1-3H3,(H,15,16)
InChIKeyVPUKQUIWUPWLKN-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.15
Rot. Bonds4

About N-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide

N-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide (PubChem CID 82044753) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is N-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide
PubChem CID82044753
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC NameN-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)C(C)Cl)cc1C
InChIInChI=1S/C13H16ClNO2/c1-4-12(16)15-11-6-5-10(7-8(11)2)13(17)9(3)14/h5-7,9H,4H2,1-3H3,(H,15,16)
InChIKeyVPUKQUIWUPWLKN-UHFFFAOYSA-N
XLogP3.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-bromoacetyl)-2-methylphenyl]propanamide
CID 123771315
1-(4-amino-3-methylphenyl)-2-chloropropan-1-one
CID 118832418
N-(4-amino-2-methylphenyl)propanamide
CID 839309
(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119244295
methyl 4-(2-chloropropanoyl)-2-methylbenzoate
CID 134635112
4-methyl-3-(propanoylamino)-N-propan-2-ylbenzamide
CID 131895786
N-[2-methyl-4-(3-methylbutan-2-ylcarbamoylamino)phenyl]propanamide
CID 47039759
N-[5-(2-chloropropanoyl)-2-fluorophenyl]-3-oxobutanamide
CID 57069458
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
N-(2-methyl-4-sulfamoylphenyl)propanamide
CID 43133967
N-(2,4-dimethylphenyl)-3-methylpentanamide
CID 54564506
2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one
CID 131075129

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide?
The IUPAC name of N-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide (CID 82044753) is N-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide.
What is the SMILES notation for N-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide?
The canonical SMILES for N-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide is CCC(=O)Nc1ccc(C(=O)C(C)Cl)cc1C.
What is the InChIKey of N-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide?
The InChIKey is VPUKQUIWUPWLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-4-12(16)15-11-6-5-10(7-8(11)2)13(17)9(3)14/h5-7,9H,4H2,1-3H3,(H,15,16).
What are the key properties of N-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide?
N-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide has a molecular weight of 253.73 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide is sourced from PubChem (CID 82044753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).