4-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylbutanamide

C12H16ClNO2 — CID 63307925

IUPAC4-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylbutanamide
SMILESCN(Cc1ccccc1O)C(=O)CCCCl
InChIInChI=1S/C12H16ClNO2/c1-14(12(16)7-4-8-13)9-10-5-2-3-6-11(10)15/h2-3,5-6,15H,4,7-9H2,1H3
InChIKeyFNQFLLAAXKBAME-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.37
Rot. Bonds5

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

4-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylbutanamide (PubChem CID 63307925) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylbutanamide
PubChem CID63307925
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name4-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylbutanamide
SMILESCN(Cc1ccccc1O)C(=O)CCCCl
InChIInChI=1S/C12H16ClNO2/c1-14(12(16)7-4-8-13)9-10-5-2-3-6-11(10)15/h2-3,5-6,15H,4,7-9H2,1H3
InChIKeyFNQFLLAAXKBAME-UHFFFAOYSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.37
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-[(2-hydroxyphenyl)methyl]-N-methylbutanamide?
The IUPAC name of 4-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylbutanamide (CID 63307925) is 4-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 4-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 4-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylbutanamide is CN(Cc1ccccc1O)C(=O)CCCCl.
What is the InChIKey of 4-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylbutanamide?
The InChIKey is FNQFLLAAXKBAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-14(12(16)7-4-8-13)9-10-5-2-3-6-11(10)15/h2-3,5-6,15H,4,7-9H2,1H3.
What are the key properties of 4-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylbutanamide?
4-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylbutanamide has a molecular weight of 241.72 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 63307925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).