3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine

C16H16BrN — CID 54185430

IUPAC3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine
SMILESCC(=CCN)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16BrN/c1-12(10-11-18)13-2-4-14(5-3-13)15-6-8-16(17)9-7-15/h2-10H,11,18H2,1H3
InChIKeyPETMQNAGISKLCA-UHFFFAOYSA-N
MW302.22 g/mol
LogP4.48
Rot. Bonds3

About 3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine

3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine (PubChem CID 54185430) has the molecular formula C16H16BrN and a molecular weight of 302.22 g/mol. Its IUPAC name is 3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine.

Molecular Properties

Compound Name3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine
PubChem CID54185430
Molecular FormulaC16H16BrN
Molecular Weight302.22 g/mol
Exact Mass301.05
IUPAC Name3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine
SMILESCC(=CCN)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16BrN/c1-12(10-11-18)13-2-4-14(5-3-13)15-6-8-16(17)9-7-15/h2-10H,11,18H2,1H3
InChIKeyPETMQNAGISKLCA-UHFFFAOYSA-N
XLogP4.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine?
The IUPAC name of 3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine (CID 54185430) is 3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine.
What is the SMILES notation for 3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine?
The canonical SMILES for 3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine is CC(=CCN)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine?
The InChIKey is PETMQNAGISKLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN/c1-12(10-11-18)13-2-4-14(5-3-13)15-6-8-16(17)9-7-15/h2-10H,11,18H2,1H3.
What are the key properties of 3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine?
3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine has a molecular weight of 302.22 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine is sourced from PubChem (CID 54185430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).