(E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine

C11H12BrNO2 — CID 117428270

IUPAC(E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
SMILESCc1c(/C=C/CN)cc2c(c1Br)OCO2
InChIInChI=1S/C11H12BrNO2/c1-7-8(3-2-4-13)5-9-11(10(7)12)15-6-14-9/h2-3,5H,4,6,13H2,1H3/b3-2+
InChIKeyWPXIUORQSOZEHI-NSCUHMNNSA-N
MW270.13 g/mol
LogP2.46
Rot. Bonds2

About (E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine

(E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine (PubChem CID 117428270) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is (E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
PubChem CID117428270
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name(E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
SMILESCc1c(/C=C/CN)cc2c(c1Br)OCO2
InChIInChI=1S/C11H12BrNO2/c1-7-8(3-2-4-13)5-9-11(10(7)12)15-6-14-9/h2-3,5H,4,6,13H2,1H3/b3-2+
InChIKeyWPXIUORQSOZEHI-NSCUHMNNSA-N
XLogP2.46
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-(6-bromo-1,3-benzodioxol-4-yl)prop-2-en-1-amine
CID 117393186
(E)-3-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-amine
CID 117298332
3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117461007
[1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117496965
5-[(E)-3-aminoprop-1-enyl]-1,3-benzodioxol-4-ol
CID 117283406
N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine
CID 117403820
(E)-3-(5-bromo-2,3-dimethylphenyl)prop-2-en-1-amine
CID 117352410
1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117464856
5-bromo-7-iodo-6-methyl-1,3-benzodioxol-4-amine;5-bromo-6-methyl-1,3-benzodioxol-4-amine;methane
CID 160837822
4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 76996859
O-[2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)ethyl]hydroxylamine
CID 117437374
1-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 84808815

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine (CID 117428270) is (E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine is Cc1c(/C=C/CN)cc2c(c1Br)OCO2.
What is the InChIKey of (E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
The InChIKey is WPXIUORQSOZEHI-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-7-8(3-2-4-13)5-9-11(10(7)12)15-6-14-9/h2-3,5H,4,6,13H2,1H3/b3-2+.
What are the key properties of (E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine?
(E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine has a molecular weight of 270.13 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine is sourced from PubChem (CID 117428270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).