(E)-4-(2-bromo-4-methylphenyl)-N-methylbut-3-en-2-amine

C12H16BrN — CID 103092055

IUPAC(E)-4-(2-bromo-4-methylphenyl)-N-methylbut-3-en-2-amine
SMILESCNC(C)/C=C/c1ccc(C)cc1Br
InChIInChI=1S/C12H16BrN/c1-9-4-6-11(12(13)8-9)7-5-10(2)14-3/h4-8,10,14H,1-3H3/b7-5+
InChIKeyGCGGGPPVMUBQRH-FNORWQNLSA-N
MW254.17 g/mol
LogP3.38
Rot. Bonds3

About (E)-4-(2-bromo-4-methylphenyl)-N-methylbut-3-en-2-amine

(E)-4-(2-bromo-4-methylphenyl)-N-methylbut-3-en-2-amine (PubChem CID 103092055) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is (E)-4-(2-bromo-4-methylphenyl)-N-methylbut-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-(2-bromo-4-methylphenyl)-N-methylbut-3-en-2-amine
PubChem CID103092055
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name(E)-4-(2-bromo-4-methylphenyl)-N-methylbut-3-en-2-amine
SMILESCNC(C)/C=C/c1ccc(C)cc1Br
InChIInChI=1S/C12H16BrN/c1-9-4-6-11(12(13)8-9)7-5-10(2)14-3/h4-8,10,14H,1-3H3/b7-5+
InChIKeyGCGGGPPVMUBQRH-FNORWQNLSA-N
XLogP3.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-bromo-4-methylphenyl)-N-methylbut-3-en-2-amine?
The IUPAC name of (E)-4-(2-bromo-4-methylphenyl)-N-methylbut-3-en-2-amine (CID 103092055) is (E)-4-(2-bromo-4-methylphenyl)-N-methylbut-3-en-2-amine.
What is the SMILES notation for (E)-4-(2-bromo-4-methylphenyl)-N-methylbut-3-en-2-amine?
The canonical SMILES for (E)-4-(2-bromo-4-methylphenyl)-N-methylbut-3-en-2-amine is CNC(C)/C=C/c1ccc(C)cc1Br.
What is the InChIKey of (E)-4-(2-bromo-4-methylphenyl)-N-methylbut-3-en-2-amine?
The InChIKey is GCGGGPPVMUBQRH-FNORWQNLSA-N. The full InChI is InChI=1S/C12H16BrN/c1-9-4-6-11(12(13)8-9)7-5-10(2)14-3/h4-8,10,14H,1-3H3/b7-5+.
What are the key properties of (E)-4-(2-bromo-4-methylphenyl)-N-methylbut-3-en-2-amine?
(E)-4-(2-bromo-4-methylphenyl)-N-methylbut-3-en-2-amine has a molecular weight of 254.17 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-bromo-4-methylphenyl)-N-methylbut-3-en-2-amine is sourced from PubChem (CID 103092055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).