(E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide

C13H16BrNO2 — CID 65037251

IUPAC(E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
SMILESCC(CO)CNC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C13H16BrNO2/c1-10(9-16)8-15-13(17)7-6-11-4-2-3-5-12(11)14/h2-7,10,16H,8-9H2,1H3,(H,15,17)/b7-6+
InChIKeyNQTLMCOMDPYQLP-VOTSOKGWSA-N
MW298.18 g/mol
LogP2.21
Rot. Bonds5

About (E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide

(E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide (PubChem CID 65037251) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
PubChem CID65037251
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
SMILESCC(CO)CNC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C13H16BrNO2/c1-10(9-16)8-15-13(17)7-6-11-4-2-3-5-12(11)14/h2-7,10,16H,8-9H2,1H3,(H,15,17)/b7-6+
InChIKeyNQTLMCOMDPYQLP-VOTSOKGWSA-N
XLogP2.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.21
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

(E)-3-(2-bromophenyl)-N-(5-hydroxy-4-methylpentyl)prop-2-enamide
CID 103861687
N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78779594
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103879637
(E)-3-(2-bromophenyl)-N-propan-2-ylprop-2-enamide
CID 18170609
N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 77055780
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
3-(2-bromophenyl)-N-(2-hydroxy-1-phenylethyl)prop-2-enamide
CID 76988022
ethyl N-[1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-methylpentan-2-yl]carbamate
CID 55645248
3-(4-ethylphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055669
(E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide
CID 51108653
3-(1,3-benzoxazol-2-yl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055782
4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 82009524

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide (CID 65037251) is (E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide is CC(CO)CNC(=O)/C=C/c1ccccc1Br.
What is the InChIKey of (E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide?
The InChIKey is NQTLMCOMDPYQLP-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-10(9-16)8-15-13(17)7-6-11-4-2-3-5-12(11)14/h2-7,10,16H,8-9H2,1H3,(H,15,17)/b7-6+.
What are the key properties of (E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide?
(E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide has a molecular weight of 298.18 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 65037251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).