1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol

C19H22BrNO5 — CID 17057232

IUPAC1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol
SMILESCOc1cc(CNCC(C)O)cc(Br)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22BrNO5/c1-12(22)8-21-9-14-5-15(20)19(18(7-14)23-2)24-10-13-3-4-16-17(6-13)26-11-25-16/h3-7,12,21-22H,8-11H2,1-2H3
InChIKeyLUEJSAKIXWSIMA-UHFFFAOYSA-N
MW424.29 g/mol
LogP3.24
Rot. Bonds8

About 1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol

1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol (PubChem CID 17057232) has the molecular formula C19H22BrNO5 and a molecular weight of 424.29 g/mol. Its IUPAC name is 1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol
PubChem CID17057232
Molecular FormulaC19H22BrNO5
Molecular Weight424.29 g/mol
Exact Mass423.07
IUPAC Name1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol
SMILESCOc1cc(CNCC(C)O)cc(Br)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22BrNO5/c1-12(22)8-21-9-14-5-15(20)19(18(7-14)23-2)24-10-13-3-4-16-17(6-13)26-11-25-16/h3-7,12,21-22H,8-11H2,1-2H3
InChIKeyLUEJSAKIXWSIMA-UHFFFAOYSA-N
XLogP3.24
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240
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-methylpropan-1-amine
CID 17057380
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 17057314
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
(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 29187953
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716208
2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 17057283
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17057235
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride
CID 17057213
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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol?
The IUPAC name of 1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol (CID 17057232) is 1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol.
What is the SMILES notation for 1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol?
The canonical SMILES for 1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol is COc1cc(CNCC(C)O)cc(Br)c1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol?
The InChIKey is LUEJSAKIXWSIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO5/c1-12(22)8-21-9-14-5-15(20)19(18(7-14)23-2)24-10-13-3-4-16-17(6-13)26-11-25-16/h3-7,12,21-22H,8-11H2,1-2H3.
What are the key properties of 1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol?
1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol has a molecular weight of 424.29 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol is sourced from PubChem (CID 17057232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).