4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine

C11H12BrNO2 — CID 76996859

IUPAC4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
SMILESNCCC=Cc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C11H12BrNO2/c12-9-5-8(3-1-2-4-13)6-10-11(9)15-7-14-10/h1,3,5-6H,2,4,7,13H2
InChIKeyDAYMBHBSYKGEOR-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.54
Rot. Bonds3

About 4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine

4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine (PubChem CID 76996859) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine.

Molecular Properties

Compound Name4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
PubChem CID76996859
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
SMILESNCCC=Cc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C11H12BrNO2/c12-9-5-8(3-1-2-4-13)6-10-11(9)15-7-14-10/h1,3,5-6H,2,4,7,13H2
InChIKeyDAYMBHBSYKGEOR-UHFFFAOYSA-N
XLogP2.54
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol
CID 103971341
6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine
CID 18388229
4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine
CID 76997020
7-bromo-1,3-benzodioxol-5-amine
CID 136574209
(7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide
CID 165443563
(E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 117428270
(E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol
CID 103091014
(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine
CID 63967606
(E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine
CID 117393186
(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9034061
4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole
CID 5358503
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine?
The IUPAC name of 4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine (CID 76996859) is 4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine.
What is the SMILES notation for 4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine?
The canonical SMILES for 4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine is NCCC=Cc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine?
The InChIKey is DAYMBHBSYKGEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c12-9-5-8(3-1-2-4-13)6-10-11(9)15-7-14-10/h1,3,5-6H,2,4,7,13H2.
What are the key properties of 4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine?
4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine has a molecular weight of 270.13 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine is sourced from PubChem (CID 76996859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).