3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide

C14H18BrNO3 — CID 77024335

IUPAC3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide
SMILESCOCC(O)CNC(=O)C=Cc1ccc(C)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-10-3-4-11(13(15)7-10)5-6-14(18)16-8-12(17)9-19-2/h3-7,12,17H,8-9H2,1-2H3,(H,16,18)
InChIKeyPTHKBIQMWPIHLC-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.89
Rot. Bonds6

About 3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide

3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide (PubChem CID 77024335) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide
PubChem CID77024335
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide
SMILESCOCC(O)CNC(=O)C=Cc1ccc(C)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-10-3-4-11(13(15)7-10)5-6-14(18)16-8-12(17)9-19-2/h3-7,12,17H,8-9H2,1-2H3,(H,16,18)
InChIKeyPTHKBIQMWPIHLC-UHFFFAOYSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide
CID 106164334
3-(4-ethylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide
CID 77024262
4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43239299
(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 54991128
(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750973
3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide
CID 78957059
4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77111000
3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058340
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103879637
(2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975802
(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 2517833
2-methoxy-3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 106108090

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide?
The IUPAC name of 3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide (CID 77024335) is 3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide is COCC(O)CNC(=O)C=Cc1ccc(C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide?
The InChIKey is PTHKBIQMWPIHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10-3-4-11(13(15)7-10)5-6-14(18)16-8-12(17)9-19-2/h3-7,12,17H,8-9H2,1-2H3,(H,16,18).
What are the key properties of 3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide?
3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide has a molecular weight of 328.21 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 77024335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).