1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine

C13H16BrNO3 — CID 117499282

IUPAC1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine
SMILESCOc1c(Br)cc2c(c1CC1(N)CC1)OCCO2
InChIInChI=1S/C13H16BrNO3/c1-16-11-8(7-13(15)2-3-13)12-10(6-9(11)14)17-4-5-18-12/h6H,2-5,7,15H2,1H3
InChIKeyDJXMUZWLGYIPIN-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.26
Rot. Bonds3

About 1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine

1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine (PubChem CID 117499282) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine
PubChem CID117499282
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine
SMILESCOc1c(Br)cc2c(c1CC1(N)CC1)OCCO2
InChIInChI=1S/C13H16BrNO3/c1-16-11-8(7-13(15)2-3-13)12-10(6-9(11)14)17-4-5-18-12/h6H,2-5,7,15H2,1H3
InChIKeyDJXMUZWLGYIPIN-UHFFFAOYSA-N
XLogP2.26
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine with MolForge

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Related Compounds

7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117482886
1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117342410
2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117486400
1-[(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-ol
CID 117429804
5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117392338
1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine
CID 84815902
1-[(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117452712
7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 117466605
[1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117499180
2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-ol
CID 117488076
1-[(5-bromo-2,4-dimethoxy-3-methylphenyl)methyl]cyclopropan-1-amine
CID 117483351
1-[(6-bromo-2-methoxy-3-methylphenyl)methyl]cyclopropan-1-amine
CID 117428483

Frequently Asked Questions

What is the IUPAC name of 1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine?
The IUPAC name of 1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine (CID 117499282) is 1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine?
The canonical SMILES for 1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine is COc1c(Br)cc2c(c1CC1(N)CC1)OCCO2.
What is the InChIKey of 1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine?
The InChIKey is DJXMUZWLGYIPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-16-11-8(7-13(15)2-3-13)12-10(6-9(11)14)17-4-5-18-12/h6H,2-5,7,15H2,1H3.
What are the key properties of 1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine?
1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine has a molecular weight of 314.18 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 117499282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).