4-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide

C13H18ClNO2 — CID 63308081

IUPAC4-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide
SMILESCC(c1ccccc1O)N(C)C(=O)CCCCl
InChIInChI=1S/C13H18ClNO2/c1-10(11-6-3-4-7-12(11)16)15(2)13(17)8-5-9-14/h3-4,6-7,10,16H,5,8-9H2,1-2H3
InChIKeySFDCFZIRYVGZQU-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.93
Rot. Bonds5

About 4-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide

4-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide (PubChem CID 63308081) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 4-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide
PubChem CID63308081
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name4-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide
SMILESCC(c1ccccc1O)N(C)C(=O)CCCCl
InChIInChI=1S/C13H18ClNO2/c1-10(11-6-3-4-7-12(11)16)15(2)13(17)8-5-9-14/h3-4,6-7,10,16H,5,8-9H2,1-2H3
InChIKeySFDCFZIRYVGZQU-UHFFFAOYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide?
The IUPAC name of 4-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide (CID 63308081) is 4-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide.
What is the SMILES notation for 4-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide?
The canonical SMILES for 4-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide is CC(c1ccccc1O)N(C)C(=O)CCCCl.
What is the InChIKey of 4-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide?
The InChIKey is SFDCFZIRYVGZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-10(11-6-3-4-7-12(11)16)15(2)13(17)8-5-9-14/h3-4,6-7,10,16H,5,8-9H2,1-2H3.
What are the key properties of 4-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide?
4-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide has a molecular weight of 255.74 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbutanamide is sourced from PubChem (CID 63308081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).