(E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide

C15H18BrNO2 — CID 114751640

IUPAC(E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Br)NCC1(CCO)CC1
InChIInChI=1S/C15H18BrNO2/c16-13-4-2-1-3-12(13)5-6-14(19)17-11-15(7-8-15)9-10-18/h1-6,18H,7-11H2,(H,17,19)/b6-5+
InChIKeyMMSLTUYFVNLLTG-AATRIKPKSA-N
MW324.22 g/mol
LogP2.74
Rot. Bonds6

About (E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide

(E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide (PubChem CID 114751640) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide
PubChem CID114751640
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name(E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Br)NCC1(CCO)CC1
InChIInChI=1S/C15H18BrNO2/c16-13-4-2-1-3-12(13)5-6-14(19)17-11-15(7-8-15)9-10-18/h1-6,18H,7-11H2,(H,17,19)/b6-5+
InChIKeyMMSLTUYFVNLLTG-AATRIKPKSA-N
XLogP2.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.74
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

2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid
CID 81164049
(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide
CID 114751206
1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113312020
(E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide
CID 51108653
(E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 65037251
(E)-3-(2-bromophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 9414496
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78779594
(E)-3-(2-bromophenyl)-N-[(4-hydroxycyclohexyl)methyl]prop-2-enamide
CID 106123126
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-(2-bromophenyl)-N-(2-hydroxy-2-methylpentyl)prop-2-enamide
CID 103713244
(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]prop-2-enamide
CID 115362482

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide (CID 114751640) is (E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide is O=C(/C=C/c1ccccc1Br)NCC1(CCO)CC1.
What is the InChIKey of (E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide?
The InChIKey is MMSLTUYFVNLLTG-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18BrNO2/c16-13-4-2-1-3-12(13)5-6-14(19)17-11-15(7-8-15)9-10-18/h1-6,18H,7-11H2,(H,17,19)/b6-5+.
What are the key properties of (E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide?
(E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide has a molecular weight of 324.22 g/mol, XLogP of 2.74, 6 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-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide is sourced from PubChem (CID 114751640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).