(E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine

C10H10BrNO2 — CID 117393186

IUPAC(E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine
SMILESNC/C=C/c1cc(Br)cc2c1OCO2
InChIInChI=1S/C10H10BrNO2/c11-8-4-7(2-1-3-12)10-9(5-8)13-6-14-10/h1-2,4-5H,3,6,12H2/b2-1+
InChIKeyUDCNJGYPPHRZGM-OWOJBTEDSA-N
MW256.10 g/mol
LogP2.15
Rot. Bonds2

About (E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine

(E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine (PubChem CID 117393186) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is (E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine
PubChem CID117393186
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name(E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine
SMILESNC/C=C/c1cc(Br)cc2c1OCO2
InChIInChI=1S/C10H10BrNO2/c11-8-4-7(2-1-3-12)10-9(5-8)13-6-14-10/h1-2,4-5H,3,6,12H2/b2-1+
InChIKeyUDCNJGYPPHRZGM-OWOJBTEDSA-N
XLogP2.15
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 117428270
(E)-3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)prop-2-en-1-amine
CID 117388100
5-[(E)-3-aminoprop-1-enyl]-1,3-benzodioxol-4-ol
CID 117283406
(E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine
CID 117298332
2-(6-bromo-1,3-benzodioxol-4-yl)propan-1-amine
CID 117398360
(E)-3-(5-bromo-2,3-dimethylphenyl)prop-2-en-1-amine
CID 117352410
2-(3-aminoprop-1-enyl)-4,6-dibromophenol
CID 169464646
4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 76996859
6-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393143
6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol
CID 117288236
7-bromo-1,3-benzodioxol-5-amine
CID 136574209
(E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine
CID 117342264

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine (CID 117393186) is (E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine is NC/C=C/c1cc(Br)cc2c1OCO2.
What is the InChIKey of (E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine?
The InChIKey is UDCNJGYPPHRZGM-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H10BrNO2/c11-8-4-7(2-1-3-12)10-9(5-8)13-6-14-10/h1-2,4-5H,3,6,12H2/b2-1+.
What are the key properties of (E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine?
(E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine has a molecular weight of 256.10 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine is sourced from PubChem (CID 117393186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).