1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine

C16H20BrNO2 — CID 103838588

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine
SMILESBrc1cc(CNCC2(C3CC3)CC2)cc2c1OCCO2
InChIInChI=1S/C16H20BrNO2/c17-13-7-11(8-14-15(13)20-6-5-19-14)9-18-10-16(3-4-16)12-1-2-12/h7-8,12,18H,1-6,9-10H2
InChIKeyAQODUGFOIXYJIB-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.50
Rot. Bonds5

About 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine (PubChem CID 103838588) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine
PubChem CID103838588
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine
SMILESBrc1cc(CNCC2(C3CC3)CC2)cc2c1OCCO2
InChIInChI=1S/C16H20BrNO2/c17-13-7-11(8-14-15(13)20-6-5-19-14)9-18-10-16(3-4-16)12-1-2-12/h7-8,12,18H,1-6,9-10H2
InChIKeyAQODUGFOIXYJIB-UHFFFAOYSA-N
XLogP3.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107266922
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-phenylmethanamine
CID 43143987
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine
CID 43371385
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43143928
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115595693
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 43143969
[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol
CID 115733349
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanamine
CID 43143868
1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115129
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine (CID 103838588) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine is Brc1cc(CNCC2(C3CC3)CC2)cc2c1OCCO2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine?
The InChIKey is AQODUGFOIXYJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-13-7-11(8-14-15(13)20-6-5-19-14)9-18-10-16(3-4-16)12-1-2-12/h7-8,12,18H,1-6,9-10H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine has a molecular weight of 338.25 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine is sourced from PubChem (CID 103838588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).