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

C11H13BrClN — CID 103091980

IUPAC(E)-4-(3-bromo-4-chlorophenyl)-N-methylbut-3-en-2-amine
SMILESCNC(C)/C=C/c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H13BrClN/c1-8(14-2)3-4-9-5-6-11(13)10(12)7-9/h3-8,14H,1-2H3/b4-3+
InChIKeyUFOQBKNAOMQFIR-ONEGZZNKSA-N
MW274.59 g/mol
LogP3.72
Rot. Bonds3

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

(E)-4-(3-bromo-4-chlorophenyl)-N-methylbut-3-en-2-amine (PubChem CID 103091980) has the molecular formula C11H13BrClN and a molecular weight of 274.59 g/mol. Its IUPAC name is (E)-4-(3-bromo-4-chlorophenyl)-N-methylbut-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-(3-bromo-4-chlorophenyl)-N-methylbut-3-en-2-amine
PubChem CID103091980
Molecular FormulaC11H13BrClN
Molecular Weight274.59 g/mol
Exact Mass272.99
IUPAC Name(E)-4-(3-bromo-4-chlorophenyl)-N-methylbut-3-en-2-amine
SMILESCNC(C)/C=C/c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H13BrClN/c1-8(14-2)3-4-9-5-6-11(13)10(12)7-9/h3-8,14H,1-2H3/b4-3+
InChIKeyUFOQBKNAOMQFIR-ONEGZZNKSA-N
XLogP3.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.59
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-bromo-4-chlorophenyl)-N-methylbut-3-en-2-amine?
The IUPAC name of (E)-4-(3-bromo-4-chlorophenyl)-N-methylbut-3-en-2-amine (CID 103091980) is (E)-4-(3-bromo-4-chlorophenyl)-N-methylbut-3-en-2-amine.
What is the SMILES notation for (E)-4-(3-bromo-4-chlorophenyl)-N-methylbut-3-en-2-amine?
The canonical SMILES for (E)-4-(3-bromo-4-chlorophenyl)-N-methylbut-3-en-2-amine is CNC(C)/C=C/c1ccc(Cl)c(Br)c1.
What is the InChIKey of (E)-4-(3-bromo-4-chlorophenyl)-N-methylbut-3-en-2-amine?
The InChIKey is UFOQBKNAOMQFIR-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H13BrClN/c1-8(14-2)3-4-9-5-6-11(13)10(12)7-9/h3-8,14H,1-2H3/b4-3+.
What are the key properties of (E)-4-(3-bromo-4-chlorophenyl)-N-methylbut-3-en-2-amine?
(E)-4-(3-bromo-4-chlorophenyl)-N-methylbut-3-en-2-amine has a molecular weight of 274.59 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-bromo-4-chlorophenyl)-N-methylbut-3-en-2-amine is sourced from PubChem (CID 103091980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).