3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide

C13H16ClNO2 — CID 77037719

IUPAC3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
SMILESCC(O)CCNC(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C13H16ClNO2/c1-10(16)8-9-15-13(17)7-6-11-4-2-3-5-12(11)14/h2-7,10,16H,8-9H2,1H3,(H,15,17)
InChIKeyGWQAOJQLCUMSMU-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.24
Rot. Bonds5

About 3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide

3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide (PubChem CID 77037719) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
PubChem CID77037719
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
SMILESCC(O)CCNC(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C13H16ClNO2/c1-10(16)8-9-15-13(17)7-6-11-4-2-3-5-12(11)14/h2-7,10,16H,8-9H2,1H3,(H,15,17)
InChIKeyGWQAOJQLCUMSMU-UHFFFAOYSA-N
XLogP2.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2905028
(E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide
CID 86266725
(Z)-3-(2-chlorophenyl)-N-[(2R)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 129441523
(E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide
CID 86264104
(E)-3-(2-chlorophenyl)-N-[3-(furan-3-yl)-3-hydroxypropyl]prop-2-enamide
CID 71804425
(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride
CID 19166685
3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839
(E)-3-(2-chlorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9299921
(E)-3-(2-chlorophenyl)-N-pentan-2-ylprop-2-enamide
CID 6089494
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
3-(2-chlorophenyl)-N-prop-2-ynylprop-2-enamide
CID 131848081
4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
CID 80538396

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide (CID 77037719) is 3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide is CC(O)CCNC(=O)C=Cc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide?
The InChIKey is GWQAOJQLCUMSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-10(16)8-9-15-13(17)7-6-11-4-2-3-5-12(11)14/h2-7,10,16H,8-9H2,1H3,(H,15,17).
What are the key properties of 3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide?
3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide has a molecular weight of 253.73 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide is sourced from PubChem (CID 77037719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).