3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide

C12H16ClNO2 — CID 60949476

IUPAC3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide
SMILESCC(c1ccccc1O)N(C)C(=O)CCCl
InChIInChI=1S/C12H16ClNO2/c1-9(14(2)12(16)7-8-13)10-5-3-4-6-11(10)15/h3-6,9,15H,7-8H2,1-2H3
InChIKeyNRXZFUPNFLKPGY-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.54
Rot. Bonds4

About 3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide

3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide (PubChem CID 60949476) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide
PubChem CID60949476
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide
SMILESCC(c1ccccc1O)N(C)C(=O)CCCl
InChIInChI=1S/C12H16ClNO2/c1-9(14(2)12(16)7-8-13)10-5-3-4-6-11(10)15/h3-6,9,15H,7-8H2,1-2H3
InChIKeyNRXZFUPNFLKPGY-UHFFFAOYSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.54
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'}

Analyze 3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide?
The IUPAC name of 3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide (CID 60949476) is 3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide.
What is the SMILES notation for 3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide?
The canonical SMILES for 3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide is CC(c1ccccc1O)N(C)C(=O)CCCl.
What is the InChIKey of 3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide?
The InChIKey is NRXZFUPNFLKPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-9(14(2)12(16)7-8-13)10-5-3-4-6-11(10)15/h3-6,9,15H,7-8H2,1-2H3.
What are the key properties of 3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide?
3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide has a molecular weight of 241.72 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpropanamide is sourced from PubChem (CID 60949476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).