N-[2-[4-(chloromethyl)phenyl]propan-2-yl]acetamide

C12H16ClNO — CID 18423089

IUPACN-[2-[4-(chloromethyl)phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1ccc(CCl)cc1
InChIInChI=1S/C12H16ClNO/c1-9(15)14-12(2,3)11-6-4-10(8-13)5-7-11/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyCPUQORKOOHXCGE-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.80
Rot. Bonds3

About N-[2-[4-(chloromethyl)phenyl]propan-2-yl]acetamide

N-[2-[4-(chloromethyl)phenyl]propan-2-yl]acetamide (PubChem CID 18423089) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is N-[2-[4-(chloromethyl)phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(chloromethyl)phenyl]propan-2-yl]acetamide
PubChem CID18423089
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC NameN-[2-[4-(chloromethyl)phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1ccc(CCl)cc1
InChIInChI=1S/C12H16ClNO/c1-9(15)14-12(2,3)11-6-4-10(8-13)5-7-11/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyCPUQORKOOHXCGE-UHFFFAOYSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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 N-[2-[4-(chloromethyl)phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[2-[4-(chloromethyl)phenyl]propan-2-yl]acetamide (CID 18423089) is N-[2-[4-(chloromethyl)phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[2-[4-(chloromethyl)phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[2-[4-(chloromethyl)phenyl]propan-2-yl]acetamide is CC(=O)NC(C)(C)c1ccc(CCl)cc1.
What is the InChIKey of N-[2-[4-(chloromethyl)phenyl]propan-2-yl]acetamide?
The InChIKey is CPUQORKOOHXCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-9(15)14-12(2,3)11-6-4-10(8-13)5-7-11/h4-7H,8H2,1-3H3,(H,14,15).
What are the key properties of N-[2-[4-(chloromethyl)phenyl]propan-2-yl]acetamide?
N-[2-[4-(chloromethyl)phenyl]propan-2-yl]acetamide has a molecular weight of 225.72 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(chloromethyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 18423089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).