(E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide

C16H20BrNO2 — CID 103860499

IUPAC(E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NC1CCCCC1CO
InChIInChI=1S/C16H20BrNO2/c17-14-8-5-12(6-9-14)7-10-16(20)18-15-4-2-1-3-13(15)11-19/h5-10,13,15,19H,1-4,11H2,(H,18,20)/b10-7+
InChIKeySDEJHRUDIQRWNT-JXMROGBWSA-N
MW338.25 g/mol
LogP3.13
Rot. Bonds4

About (E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide

(E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide (PubChem CID 103860499) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
PubChem CID103860499
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name(E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NC1CCCCC1CO
InChIInChI=1S/C16H20BrNO2/c17-14-8-5-12(6-9-14)7-10-16(20)18-15-4-2-1-3-13(15)11-19/h5-10,13,15,19H,1-4,11H2,(H,18,20)/b10-7+
InChIKeySDEJHRUDIQRWNT-JXMROGBWSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.13
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-chlorophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 103798353
(E)-N-[2-(hydroxymethyl)cyclopentyl]-3-(4-methylphenyl)prop-2-enamide
CID 103751562
(E)-N-[2-(hydroxymethyl)cyclopentyl]-3-phenylprop-2-enamide
CID 103751614
(E)-N-[2-(hydroxymethyl)cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 103860266
(E)-N-[2-(hydroxymethyl)cyclopentyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 103774213
(E)-3-(3-fluorophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 103798358
(E)-N-[2-(hydroxymethyl)cyclohexyl]-3-pyridin-3-ylprop-2-enamide
CID 103798326
(E)-3-(4-bromophenyl)-N-cyclopropylprop-2-enamide
CID 903325
(E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 102001285
(E)-N-[2-(hydroxymethyl)cyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 103860357
(E)-3-(2,4-dimethylphenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 103860372
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide (CID 103860499) is (E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide is O=C(/C=C/c1ccc(Br)cc1)NC1CCCCC1CO.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide?
The InChIKey is SDEJHRUDIQRWNT-JXMROGBWSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-14-8-5-12(6-9-14)7-10-16(20)18-15-4-2-1-3-13(15)11-19/h5-10,13,15,19H,1-4,11H2,(H,18,20)/b10-7+.
What are the key properties of (E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide?
(E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide has a molecular weight of 338.25 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide is sourced from PubChem (CID 103860499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).