1-(3,5-dibromophenyl)-3-methylbut-2-en-1-amine

C11H13Br2N — CID 107976193

IUPAC1-(3,5-dibromophenyl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)c1cc(Br)cc(Br)c1
InChIInChI=1S/C11H13Br2N/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h3-6,11H,14H2,1-2H3
InChIKeyBQMNEJKCTDHVOF-UHFFFAOYSA-N
MW319.04 g/mol
LogP4.18
Rot. Bonds2

About 1-(3,5-dibromophenyl)-3-methylbut-2-en-1-amine

1-(3,5-dibromophenyl)-3-methylbut-2-en-1-amine (PubChem CID 107976193) has the molecular formula C11H13Br2N and a molecular weight of 319.04 g/mol. Its IUPAC name is 1-(3,5-dibromophenyl)-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(3,5-dibromophenyl)-3-methylbut-2-en-1-amine
PubChem CID107976193
Molecular FormulaC11H13Br2N
Molecular Weight319.04 g/mol
Exact Mass316.94
IUPAC Name1-(3,5-dibromophenyl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)c1cc(Br)cc(Br)c1
InChIInChI=1S/C11H13Br2N/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h3-6,11H,14H2,1-2H3
InChIKeyBQMNEJKCTDHVOF-UHFFFAOYSA-N
XLogP4.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.04
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dibromophenyl)-3-methylbut-2-en-1-amine
CID 107946251
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine
CID 105004541
1-(3,5-dibromophenyl)ethanamine
CID 23147757
(3,5-dibromophenyl)methanediamine
CID 141415673
(1S)-1-(3,5-dibromophenyl)ethanamine;hydrochloride
CID 171233549
1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-amine
CID 105004922
(1R)-1-(3-bromo-5-methylphenyl)prop-2-en-1-amine
CID 130663763
1-(2-bromo-4-fluorophenyl)-3-methylbut-2-en-1-amine
CID 105004892
(1S,2R)-1-amino-1-(3,5-dibromophenyl)-3-methylbutan-2-ol
CID 171270900
1-(3,5-dibromophenyl)propan-1-amine
CID 91121714
1-(1,3-dihydro-2-benzofuran-5-yl)-3-methylbut-2-en-1-amine
CID 105004766
3-methyl-1-thieno[3,2-b]pyridin-6-ylbut-2-en-1-amine
CID 81143014

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromophenyl)-3-methylbut-2-en-1-amine?
The IUPAC name of 1-(3,5-dibromophenyl)-3-methylbut-2-en-1-amine (CID 107976193) is 1-(3,5-dibromophenyl)-3-methylbut-2-en-1-amine.
What is the SMILES notation for 1-(3,5-dibromophenyl)-3-methylbut-2-en-1-amine?
The canonical SMILES for 1-(3,5-dibromophenyl)-3-methylbut-2-en-1-amine is CC(C)=CC(N)c1cc(Br)cc(Br)c1.
What is the InChIKey of 1-(3,5-dibromophenyl)-3-methylbut-2-en-1-amine?
The InChIKey is BQMNEJKCTDHVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2N/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h3-6,11H,14H2,1-2H3.
What are the key properties of 1-(3,5-dibromophenyl)-3-methylbut-2-en-1-amine?
1-(3,5-dibromophenyl)-3-methylbut-2-en-1-amine has a molecular weight of 319.04 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromophenyl)-3-methylbut-2-en-1-amine is sourced from PubChem (CID 107976193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).