3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide

C13H15BrN2O3 — CID 106164334

IUPAC3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide
SMILESCc1ccc(/C=C/C(=O)NCC(O)C(N)=O)c(Br)c1
InChIInChI=1S/C13H15BrN2O3/c1-8-2-3-9(10(14)6-8)4-5-12(18)16-7-11(17)13(15)19/h2-6,11,17H,7H2,1H3,(H2,15,19)(H,16,18)/b5-4+
InChIKeyFAVWKYAQUDXCAO-SNAWJCMRSA-N
MW327.18 g/mol
LogP0.73
Rot. Bonds5

About 3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide

3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide (PubChem CID 106164334) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide.

Molecular Properties

Compound Name3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide
PubChem CID106164334
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide
SMILESCc1ccc(/C=C/C(=O)NCC(O)C(N)=O)c(Br)c1
InChIInChI=1S/C13H15BrN2O3/c1-8-2-3-9(10(14)6-8)4-5-12(18)16-7-11(17)13(15)19/h2-6,11,17H,7H2,1H3,(H2,15,19)(H,16,18)/b5-4+
InChIKeyFAVWKYAQUDXCAO-SNAWJCMRSA-N
XLogP0.73
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 50.73
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

3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide
CID 77024335
N-(3-amino-2-hydroxy-3-oxopropyl)-2-bromo-4-methylbenzamide
CID 106165114
(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
4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43239299
4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77111000
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103879637
3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide
CID 78957059
3-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide
CID 106166029
3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058340
(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

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide?
The IUPAC name of 3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide (CID 106164334) is 3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide.
What is the SMILES notation for 3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide?
The canonical SMILES for 3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide is Cc1ccc(/C=C/C(=O)NCC(O)C(N)=O)c(Br)c1.
What is the InChIKey of 3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide?
The InChIKey is FAVWKYAQUDXCAO-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8-2-3-9(10(14)6-8)4-5-12(18)16-7-11(17)13(15)19/h2-6,11,17H,7H2,1H3,(H2,15,19)(H,16,18)/b5-4+.
What are the key properties of 3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide?
3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide has a molecular weight of 327.18 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide is sourced from PubChem (CID 106164334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).