5-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylpentanamide

C13H18ClNO2 — CID 54875913

IUPAC5-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylpentanamide
SMILESCN(Cc1ccccc1O)C(=O)CCCCCl
InChIInChI=1S/C13H18ClNO2/c1-15(13(17)8-4-5-9-14)10-11-6-2-3-7-12(11)16/h2-3,6-7,16H,4-5,8-10H2,1H3
InChIKeySKKJIWUNRCBEIP-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.76
Rot. Bonds6

About 5-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylpentanamide

5-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylpentanamide (PubChem CID 54875913) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 5-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylpentanamide.

Molecular Properties

Compound Name5-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylpentanamide
PubChem CID54875913
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name5-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylpentanamide
SMILESCN(Cc1ccccc1O)C(=O)CCCCCl
InChIInChI=1S/C13H18ClNO2/c1-15(13(17)8-4-5-9-14)10-11-6-2-3-7-12(11)16/h2-3,6-7,16H,4-5,8-10H2,1H3
InChIKeySKKJIWUNRCBEIP-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylpentanamide?
The IUPAC name of 5-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylpentanamide (CID 54875913) is 5-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylpentanamide.
What is the SMILES notation for 5-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylpentanamide?
The canonical SMILES for 5-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylpentanamide is CN(Cc1ccccc1O)C(=O)CCCCCl.
What is the InChIKey of 5-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylpentanamide?
The InChIKey is SKKJIWUNRCBEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-15(13(17)8-4-5-9-14)10-11-6-2-3-7-12(11)16/h2-3,6-7,16H,4-5,8-10H2,1H3.
What are the key properties of 5-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylpentanamide?
5-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylpentanamide has a molecular weight of 255.75 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylpentanamide is sourced from PubChem (CID 54875913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).