N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide

C14H19NO2 — CID 170488595

IUPACN-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(CO)cc1C
InChIInChI=1S/C14H19NO2/c1-11-9-13(10-16)6-7-14(11)5-3-4-8-15-12(2)17/h3,5-7,9,16H,4,8,10H2,1-2H3,(H,15,17)
InChIKeyDBKPBYAZKALEHK-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.03
Rot. Bonds5

About N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide

N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide (PubChem CID 170488595) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide
PubChem CID170488595
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC NameN-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(CO)cc1C
InChIInChI=1S/C14H19NO2/c1-11-9-13(10-16)6-7-14(11)5-3-4-8-15-12(2)17/h3,5-7,9,16H,4,8,10H2,1-2H3,(H,15,17)
InChIKeyDBKPBYAZKALEHK-UHFFFAOYSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide 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

N-[3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enyl]acetamide
CID 169465372
[4-(4-bromobut-1-enyl)-3-methylphenyl]methanol
CID 170497372
[4-(4-chlorobut-1-enyl)-3-methylphenyl]methanol
CID 170499067
N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide
CID 170488702
3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enal
CID 169459014
N-[4-(2-hydroxy-5-methylphenyl)but-3-enyl]acetamide
CID 170488274
N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
N-[4-(3-fluoro-4-methylphenyl)but-3-enyl]acetamide
CID 170488192
N-[4-(4-ethylphenyl)but-3-enyl]acetamide
CID 170488200
N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-enyl]acetamide
CID 170488049
N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide
CID 170488494
N-[4-(2-ethenylphenyl)but-3-enyl]acetamide
CID 170488202

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide?
The IUPAC name of N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide (CID 170488595) is N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide.
What is the SMILES notation for N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide?
The canonical SMILES for N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide is CC(=O)NCCC=Cc1ccc(CO)cc1C.
What is the InChIKey of N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide?
The InChIKey is DBKPBYAZKALEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-9-13(10-16)6-7-14(11)5-3-4-8-15-12(2)17/h3,5-7,9,16H,4,8,10H2,1-2H3,(H,15,17).
What are the key properties of N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide?
N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide has a molecular weight of 233.31 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(hydroxymethyl)-2-methylphenyl]but-3-enyl]acetamide is sourced from PubChem (CID 170488595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).