2-chloro-N-[1-(4-methylphenyl)propyl]acetamide

C12H16ClNO — CID 4868368

IUPAC2-chloro-N-[1-(4-methylphenyl)propyl]acetamide
SMILESCCC(NC(=O)CCl)c1ccc(C)cc1
InChIInChI=1S/C12H16ClNO/c1-3-11(14-12(15)8-13)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,14,15)
InChIKeyHFIHDKIZXHPSEV-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.80
Rot. Bonds4

About 2-chloro-N-[1-(4-methylphenyl)propyl]acetamide

2-chloro-N-[1-(4-methylphenyl)propyl]acetamide (PubChem CID 4868368) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[1-(4-methylphenyl)propyl]acetamide
PubChem CID4868368
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name2-chloro-N-[1-(4-methylphenyl)propyl]acetamide
SMILESCCC(NC(=O)CCl)c1ccc(C)cc1
InChIInChI=1S/C12H16ClNO/c1-3-11(14-12(15)8-13)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,14,15)
InChIKeyHFIHDKIZXHPSEV-UHFFFAOYSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-methylphenyl)propyl]acetamide?
The IUPAC name of 2-chloro-N-[1-(4-methylphenyl)propyl]acetamide (CID 4868368) is 2-chloro-N-[1-(4-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2-chloro-N-[1-(4-methylphenyl)propyl]acetamide?
The canonical SMILES for 2-chloro-N-[1-(4-methylphenyl)propyl]acetamide is CCC(NC(=O)CCl)c1ccc(C)cc1.
What is the InChIKey of 2-chloro-N-[1-(4-methylphenyl)propyl]acetamide?
The InChIKey is HFIHDKIZXHPSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-3-11(14-12(15)8-13)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,14,15).
What are the key properties of 2-chloro-N-[1-(4-methylphenyl)propyl]acetamide?
2-chloro-N-[1-(4-methylphenyl)propyl]acetamide has a molecular weight of 225.72 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-methylphenyl)propyl]acetamide is sourced from PubChem (CID 4868368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).