(E)-3-(3-bromo-4-butan-2-ylphenyl)prop-2-en-1-amine

C13H18BrN — CID 117423820

IUPAC(E)-3-(3-bromo-4-butan-2-ylphenyl)prop-2-en-1-amine
SMILESCCC(C)c1ccc(/C=C/CN)cc1Br
InChIInChI=1S/C13H18BrN/c1-3-10(2)12-7-6-11(5-4-8-15)9-13(12)14/h4-7,9-10H,3,8,15H2,1-2H3/b5-4+
InChIKeyQKLKETKJLDNYKY-SNAWJCMRSA-N
MW268.20 g/mol
LogP3.93
Rot. Bonds4

About (E)-3-(3-bromo-4-butan-2-ylphenyl)prop-2-en-1-amine

(E)-3-(3-bromo-4-butan-2-ylphenyl)prop-2-en-1-amine (PubChem CID 117423820) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-butan-2-ylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-butan-2-ylphenyl)prop-2-en-1-amine
PubChem CID117423820
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name(E)-3-(3-bromo-4-butan-2-ylphenyl)prop-2-en-1-amine
SMILESCCC(C)c1ccc(/C=C/CN)cc1Br
InChIInChI=1S/C13H18BrN/c1-3-10(2)12-7-6-11(5-4-8-15)9-13(12)14/h4-7,9-10H,3,8,15H2,1-2H3/b5-4+
InChIKeyQKLKETKJLDNYKY-SNAWJCMRSA-N
XLogP3.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-butan-2-ylphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(3-bromo-4-butan-2-ylphenyl)prop-2-en-1-amine (CID 117423820) is (E)-3-(3-bromo-4-butan-2-ylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-bromo-4-butan-2-ylphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-bromo-4-butan-2-ylphenyl)prop-2-en-1-amine is CCC(C)c1ccc(/C=C/CN)cc1Br.
What is the InChIKey of (E)-3-(3-bromo-4-butan-2-ylphenyl)prop-2-en-1-amine?
The InChIKey is QKLKETKJLDNYKY-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18BrN/c1-3-10(2)12-7-6-11(5-4-8-15)9-13(12)14/h4-7,9-10H,3,8,15H2,1-2H3/b5-4+.
What are the key properties of (E)-3-(3-bromo-4-butan-2-ylphenyl)prop-2-en-1-amine?
(E)-3-(3-bromo-4-butan-2-ylphenyl)prop-2-en-1-amine has a molecular weight of 268.20 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-butan-2-ylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117423820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).