(E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide

C16H22BrNO2 — CID 107202605

IUPAC(E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(C)CCCCCO)c(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-13-6-7-14(15(17)12-13)8-9-16(20)18(2)10-4-3-5-11-19/h6-9,12,19H,3-5,10-11H2,1-2H3/b9-8+
InChIKeyAJDOGRWLAGUOHS-CMDGGOBGSA-N
MW340.26 g/mol
LogP3.39
Rot. Bonds7

About (E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide

(E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide (PubChem CID 107202605) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is (E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide
PubChem CID107202605
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name(E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(C)CCCCCO)c(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-13-6-7-14(15(17)12-13)8-9-16(20)18(2)10-4-3-5-11-19/h6-9,12,19H,3-5,10-11H2,1-2H3/b9-8+
InChIKeyAJDOGRWLAGUOHS-CMDGGOBGSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide (CID 107202605) is (E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide is Cc1ccc(/C=C/C(=O)N(C)CCCCCO)c(Br)c1.
What is the InChIKey of (E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide?
The InChIKey is AJDOGRWLAGUOHS-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-13-6-7-14(15(17)12-13)8-9-16(20)18(2)10-4-3-5-11-19/h6-9,12,19H,3-5,10-11H2,1-2H3/b9-8+.
What are the key properties of (E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide?
(E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide has a molecular weight of 340.26 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide is sourced from PubChem (CID 107202605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).