4-(2-bromo-4-methylphenyl)but-3-en-1-amine

C11H14BrN — CID 170487934

IUPAC4-(2-bromo-4-methylphenyl)but-3-en-1-amine
SMILESCc1ccc(C=CCCN)c(Br)c1
InChIInChI=1S/C11H14BrN/c1-9-5-6-10(11(12)8-9)4-2-3-7-13/h2,4-6,8H,3,7,13H2,1H3
InChIKeyZAYQITLRMHGJGX-UHFFFAOYSA-N
MW240.14 g/mol
LogP3.12
Rot. Bonds3

About 4-(2-bromo-4-methylphenyl)but-3-en-1-amine

4-(2-bromo-4-methylphenyl)but-3-en-1-amine (PubChem CID 170487934) has the molecular formula C11H14BrN and a molecular weight of 240.14 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenyl)but-3-en-1-amine
PubChem CID170487934
Molecular FormulaC11H14BrN
Molecular Weight240.14 g/mol
Exact Mass239.03
IUPAC Name4-(2-bromo-4-methylphenyl)but-3-en-1-amine
SMILESCc1ccc(C=CCCN)c(Br)c1
InChIInChI=1S/C11H14BrN/c1-9-5-6-10(11(12)8-9)4-2-3-7-13/h2,4-6,8H,3,7,13H2,1H3
InChIKeyZAYQITLRMHGJGX-UHFFFAOYSA-N
XLogP3.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-(2-bromo-4-methylphenyl)but-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenyl)but-3-en-1-amine?
The IUPAC name of 4-(2-bromo-4-methylphenyl)but-3-en-1-amine (CID 170487934) is 4-(2-bromo-4-methylphenyl)but-3-en-1-amine.
What is the SMILES notation for 4-(2-bromo-4-methylphenyl)but-3-en-1-amine?
The canonical SMILES for 4-(2-bromo-4-methylphenyl)but-3-en-1-amine is Cc1ccc(C=CCCN)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenyl)but-3-en-1-amine?
The InChIKey is ZAYQITLRMHGJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN/c1-9-5-6-10(11(12)8-9)4-2-3-7-13/h2,4-6,8H,3,7,13H2,1H3.
What are the key properties of 4-(2-bromo-4-methylphenyl)but-3-en-1-amine?
4-(2-bromo-4-methylphenyl)but-3-en-1-amine has a molecular weight of 240.14 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenyl)but-3-en-1-amine is sourced from PubChem (CID 170487934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).