1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride

C24H23BrClNO6 — CID 17057253

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride
SMILESCOc1cc(CNCc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C24H22BrNO6.ClH/c1-27-23-9-17(11-26-10-15-2-4-19-21(7-15)31-13-29-19)6-18(25)24(23)28-12-16-3-5-20-22(8-16)32-14-30-20;/h2-9,26H,10-14H2,1H3;1H
InChIKeyRSWPTZCTYOXGQW-UHFFFAOYSA-N
MW536.81 g/mol
LogP5.21
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride

1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride (PubChem CID 17057253) has the molecular formula C24H23BrClNO6 and a molecular weight of 536.81 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride
PubChem CID17057253
Molecular FormulaC24H23BrClNO6
Molecular Weight536.81 g/mol
Exact Mass535.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride
SMILESCOc1cc(CNCc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C24H22BrNO6.ClH/c1-27-23-9-17(11-26-10-15-2-4-19-21(7-15)31-13-29-19)6-18(25)24(23)28-12-16-3-5-20-22(8-16)32-14-30-20;/h2-9,26H,10-14H2,1H3;1H
InChIKeyRSWPTZCTYOXGQW-UHFFFAOYSA-N
XLogP5.21
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.81
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 17057314
1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol
CID 17057232
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17057235
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17291878
2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride
CID 17057337
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
CID 17057819
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride
CID 17057441
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride
CID 17057213
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 17057380
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17057401

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride (CID 17057253) is 1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride is COc1cc(CNCc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride?
The InChIKey is RSWPTZCTYOXGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO6.ClH/c1-27-23-9-17(11-26-10-15-2-4-19-21(7-15)31-13-29-19)6-18(25)24(23)28-12-16-3-5-20-22(8-16)32-14-30-20;/h2-9,26H,10-14H2,1H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride?
1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride has a molecular weight of 536.81 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride is sourced from PubChem (CID 17057253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).