3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide

C13H16ClNO3 — CID 77114123

IUPAC3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC(O)CO)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-9-2-3-10(6-12(9)14)4-5-13(18)15-7-11(17)8-16/h2-6,11,16-17H,7-8H2,1H3,(H,15,18)
InChIKeyAZRIREBCVQBDIZ-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.13
Rot. Bonds5

About 3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide

3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide (PubChem CID 77114123) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
PubChem CID77114123
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC(O)CO)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-9-2-3-10(6-12(9)14)4-5-13(18)15-7-11(17)8-16/h2-6,11,16-17H,7-8H2,1H3,(H,15,18)
InChIKeyAZRIREBCVQBDIZ-UHFFFAOYSA-N
XLogP1.13
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
CID 115746114
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
(E)-3-(3-chloro-4-methylphenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919248
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81369875
(E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9296462
3-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114008
2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357562
(Z)-N-[(2R)-2,3-dihydroxypropyl]-3-phenylprop-2-enamide
CID 92526146
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
(E)-3-(3-chloro-4-methylphenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107847320
(E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 115344489
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114116

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide (CID 77114123) is 3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide is Cc1ccc(C=CC(=O)NCC(O)CO)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide?
The InChIKey is AZRIREBCVQBDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9-2-3-10(6-12(9)14)4-5-13(18)15-7-11(17)8-16/h2-6,11,16-17H,7-8H2,1H3,(H,15,18).
What are the key properties of 3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide?
3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide has a molecular weight of 269.73 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide is sourced from PubChem (CID 77114123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).