N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride

C20H23BrClNO4 — CID 17057427

IUPACN-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
SMILESCOc1cc(CNC2CC2)cc(Br)c1OCc1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C20H22BrNO4.ClH/c1-23-19-10-14(11-22-15-3-4-15)8-16(21)20(19)26-12-13-2-5-17-18(9-13)25-7-6-24-17;/h2,5,8-10,15,22H,3-4,6-7,11-12H2,1H3;1H
InChIKeyJDRVHSZMVNCHMU-UHFFFAOYSA-N
MW456.76 g/mol
LogP4.48
Rot. Bonds7

About N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride

N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride (PubChem CID 17057427) has the molecular formula C20H23BrClNO4 and a molecular weight of 456.76 g/mol. Its IUPAC name is N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
PubChem CID17057427
Molecular FormulaC20H23BrClNO4
Molecular Weight456.76 g/mol
Exact Mass455.05
IUPAC NameN-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
SMILESCOc1cc(CNC2CC2)cc(Br)c1OCc1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C20H22BrNO4.ClH/c1-23-19-10-14(11-22-15-3-4-15)8-16(21)20(19)26-12-13-2-5-17-18(9-13)25-7-6-24-17;/h2,5,8-10,15,22H,3-4,6-7,11-12H2,1H3;1H
InChIKeyJDRVHSZMVNCHMU-UHFFFAOYSA-N
XLogP4.48
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.76
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057383
2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride
CID 17057337
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 17057380
1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057253
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17057401
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 17056841
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride
CID 17057343
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride
CID 17057441
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]hexan-1-amine
CID 17057376
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
CID 17057354
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 4721583

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride (CID 17057427) is N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride is COc1cc(CNC2CC2)cc(Br)c1OCc1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride?
The InChIKey is JDRVHSZMVNCHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4.ClH/c1-23-19-10-14(11-22-15-3-4-15)8-16(21)20(19)26-12-13-2-5-17-18(9-13)25-7-6-24-17;/h2,5,8-10,15,22H,3-4,6-7,11-12H2,1H3;1H.
What are the key properties of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride?
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride has a molecular weight of 456.76 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride is sourced from PubChem (CID 17057427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).