4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide

C12H16ClNO2 — CID 107216596

IUPAC4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide
SMILESO=C(CCCCl)NCc1cccc(CO)c1
InChIInChI=1S/C12H16ClNO2/c13-6-2-5-12(16)14-8-10-3-1-4-11(7-10)9-15/h1,3-4,7,15H,2,5-6,8-9H2,(H,14,16)
InChIKeyUVMJJQXMYVBCTF-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.81
Rot. Bonds6

About 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide

4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide (PubChem CID 107216596) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide
PubChem CID107216596
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide
SMILESO=C(CCCCl)NCc1cccc(CO)c1
InChIInChI=1S/C12H16ClNO2/c13-6-2-5-12(16)14-8-10-3-1-4-11(7-10)9-15/h1,3-4,7,15H,2,5-6,8-9H2,(H,14,16)
InChIKeyUVMJJQXMYVBCTF-UHFFFAOYSA-N
XLogP1.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-N-[(3-chlorophenyl)methyl]butanamide
CID 17071148
5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide
CID 107910785
N-[[3-(1-aminoethyl)phenyl]methyl]-4-chlorobutanamide
CID 165440683
2-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 107216595
N-[[3-(chloromethyl)phenyl]methyl]octanamide
CID 114302418
3-(4-fluorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]propanamide
CID 63311405
3-(4-aminophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]propanamide
CID 107210228
5-chloro-N-[(3-ethoxyphenyl)methyl]pentanamide
CID 60872587
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
3-(cyclopropylamino)-N-[[3-(hydroxymethyl)phenyl]methyl]propanamide
CID 107218439
N-[[3-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 63310818
3-chloro-N-[(3-methylphenyl)methyl]propanamide
CID 60913115

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide (CID 107216596) is 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide is O=C(CCCCl)NCc1cccc(CO)c1.
What is the InChIKey of 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide?
The InChIKey is UVMJJQXMYVBCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c13-6-2-5-12(16)14-8-10-3-1-4-11(7-10)9-15/h1,3-4,7,15H,2,5-6,8-9H2,(H,14,16).
What are the key properties of 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide?
4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide has a molecular weight of 241.72 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 107216596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).