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

C15H18BrNO3 — CID 104630601

IUPAC(E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Br)c1)NC1(CO)CCOCC1
InChIInChI=1S/C15H18BrNO3/c16-13-3-1-2-12(10-13)4-5-14(19)17-15(11-18)6-8-20-9-7-15/h1-5,10,18H,6-9,11H2,(H,17,19)/b5-4+
InChIKeyRNXOXTIVAYBIEQ-SNAWJCMRSA-N
MW340.22 g/mol
LogP2.12
Rot. Bonds4

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

(E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide (PubChem CID 104630601) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
PubChem CID104630601
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name(E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Br)c1)NC1(CO)CCOCC1
InChIInChI=1S/C15H18BrNO3/c16-13-3-1-2-12(10-13)4-5-14(19)17-15(11-18)6-8-20-9-7-15/h1-5,10,18H,6-9,11H2,(H,17,19)/b5-4+
InChIKeyRNXOXTIVAYBIEQ-SNAWJCMRSA-N
XLogP2.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-methylphenyl)prop-2-enamide
CID 104630400
(E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 103954326
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-pyridin-3-ylprop-2-enamide
CID 103954135
(E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
CID 79039444
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide
CID 103954316
3-(3-chlorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945718
(E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
CID 115764671
(E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 104630693
3-(4-bromophenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945789
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
3,5-dibromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 104630413
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide (CID 104630601) is (E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide is O=C(/C=C/c1cccc(Br)c1)NC1(CO)CCOCC1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide?
The InChIKey is RNXOXTIVAYBIEQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H18BrNO3/c16-13-3-1-2-12(10-13)4-5-14(19)17-15(11-18)6-8-20-9-7-15/h1-5,10,18H,6-9,11H2,(H,17,19)/b5-4+.
What are the key properties of (E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide?
(E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide has a molecular weight of 340.22 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 104630601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).