3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide

C14H16BrNO2 — CID 76994748

IUPAC3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)NCC(O)C1CC1
InChIInChI=1S/C14H16BrNO2/c15-12-6-1-10(2-7-12)3-8-14(18)16-9-13(17)11-4-5-11/h1-3,6-8,11,13,17H,4-5,9H2,(H,16,18)
InChIKeyUMLOGCCIMSBJAF-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.35
Rot. Bonds5

About 3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide

3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide (PubChem CID 76994748) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide
PubChem CID76994748
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)NCC(O)C1CC1
InChIInChI=1S/C14H16BrNO2/c15-12-6-1-10(2-7-12)3-8-14(18)16-9-13(17)11-4-5-11/h1-3,6-8,11,13,17H,4-5,9H2,(H,16,18)
InChIKeyUMLOGCCIMSBJAF-UHFFFAOYSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.35
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-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
CID 113258550
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide
CID 76994597
3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953453
(E)-3-(4-bromophenyl)-N-cyclopropylprop-2-enamide
CID 903325
(2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834475
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
CID 43404674
(E)-3-(4-bromophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide
CID 43064134
3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81368161
(E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide
CID 113462676
(E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide
CID 103876818
(Z)-N-[(2R)-2,3-dihydroxypropyl]-3-phenylprop-2-enamide
CID 92526146
(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
CID 63529144

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide (CID 76994748) is 3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide is O=C(C=Cc1ccc(Br)cc1)NCC(O)C1CC1.
What is the InChIKey of 3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide?
The InChIKey is UMLOGCCIMSBJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c15-12-6-1-10(2-7-12)3-8-14(18)16-9-13(17)11-4-5-11/h1-3,6-8,11,13,17H,4-5,9H2,(H,16,18).
What are the key properties of 3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide?
3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide has a molecular weight of 310.19 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 76994748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).