2-chloro-N-(3-methyl-1-phenylbutyl)acetamide

C13H18ClNO — CID 4962018

IUPAC2-chloro-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCC(C)CC(NC(=O)CCl)c1ccccc1
InChIInChI=1S/C13H18ClNO/c1-10(2)8-12(15-13(16)9-14)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,16)
InChIKeyBREYCRYNLNAGQS-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.13
Rot. Bonds5

About 2-chloro-N-(3-methyl-1-phenylbutyl)acetamide

2-chloro-N-(3-methyl-1-phenylbutyl)acetamide (PubChem CID 4962018) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-chloro-N-(3-methyl-1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(3-methyl-1-phenylbutyl)acetamide
PubChem CID4962018
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name2-chloro-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCC(C)CC(NC(=O)CCl)c1ccccc1
InChIInChI=1S/C13H18ClNO/c1-10(2)8-12(15-13(16)9-14)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,16)
InChIKeyBREYCRYNLNAGQS-UHFFFAOYSA-N
XLogP3.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.13
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-(3-methyl-1-phenylbutyl)acetamide?
The IUPAC name of 2-chloro-N-(3-methyl-1-phenylbutyl)acetamide (CID 4962018) is 2-chloro-N-(3-methyl-1-phenylbutyl)acetamide.
What is the SMILES notation for 2-chloro-N-(3-methyl-1-phenylbutyl)acetamide?
The canonical SMILES for 2-chloro-N-(3-methyl-1-phenylbutyl)acetamide is CC(C)CC(NC(=O)CCl)c1ccccc1.
What is the InChIKey of 2-chloro-N-(3-methyl-1-phenylbutyl)acetamide?
The InChIKey is BREYCRYNLNAGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-10(2)8-12(15-13(16)9-14)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-chloro-N-(3-methyl-1-phenylbutyl)acetamide?
2-chloro-N-(3-methyl-1-phenylbutyl)acetamide has a molecular weight of 239.75 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methyl-1-phenylbutyl)acetamide is sourced from PubChem (CID 4962018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).