N-[2-[4-(1-chloroethyl)phenyl]propan-2-yl]acetamide

C13H18ClNO — CID 18423053

IUPACN-[2-[4-(1-chloroethyl)phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1ccc(C(C)Cl)cc1
InChIInChI=1S/C13H18ClNO/c1-9(14)11-5-7-12(8-6-11)13(3,4)15-10(2)16/h5-9H,1-4H3,(H,15,16)
InChIKeyGESURABVECSYNU-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.36
Rot. Bonds3

About N-[2-[4-(1-chloroethyl)phenyl]propan-2-yl]acetamide

N-[2-[4-(1-chloroethyl)phenyl]propan-2-yl]acetamide (PubChem CID 18423053) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-[2-[4-(1-chloroethyl)phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(1-chloroethyl)phenyl]propan-2-yl]acetamide
PubChem CID18423053
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-[2-[4-(1-chloroethyl)phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1ccc(C(C)Cl)cc1
InChIInChI=1S/C13H18ClNO/c1-9(14)11-5-7-12(8-6-11)13(3,4)15-10(2)16/h5-9H,1-4H3,(H,15,16)
InChIKeyGESURABVECSYNU-UHFFFAOYSA-N
XLogP3.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.36
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-(1-chloroethyl)phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[2-[4-(1-chloroethyl)phenyl]propan-2-yl]acetamide (CID 18423053) is N-[2-[4-(1-chloroethyl)phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[2-[4-(1-chloroethyl)phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[2-[4-(1-chloroethyl)phenyl]propan-2-yl]acetamide is CC(=O)NC(C)(C)c1ccc(C(C)Cl)cc1.
What is the InChIKey of N-[2-[4-(1-chloroethyl)phenyl]propan-2-yl]acetamide?
The InChIKey is GESURABVECSYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(14)11-5-7-12(8-6-11)13(3,4)15-10(2)16/h5-9H,1-4H3,(H,15,16).
What are the key properties of N-[2-[4-(1-chloroethyl)phenyl]propan-2-yl]acetamide?
N-[2-[4-(1-chloroethyl)phenyl]propan-2-yl]acetamide has a molecular weight of 239.75 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1-chloroethyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 18423053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).