2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride

C19H23BrClNO5 — CID 17057337

IUPAC2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride
SMILESCOc1cc(CNCCO)cc(Br)c1OCc1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C19H22BrNO5.ClH/c1-23-18-10-14(11-21-4-5-22)8-15(20)19(18)26-12-13-2-3-16-17(9-13)25-7-6-24-16;/h2-3,8-10,21-22H,4-7,11-12H2,1H3;1H
InChIKeyVXGRCRRMAAJPIW-UHFFFAOYSA-N
MW460.75 g/mol
LogP3.31
Rot. Bonds8

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

2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride (PubChem CID 17057337) has the molecular formula C19H23BrClNO5 and a molecular weight of 460.75 g/mol. Its IUPAC name is 2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride
PubChem CID17057337
Molecular FormulaC19H23BrClNO5
Molecular Weight460.75 g/mol
Exact Mass459.04
IUPAC Name2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride
SMILESCOc1cc(CNCCO)cc(Br)c1OCc1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C19H22BrNO5.ClH/c1-23-18-10-14(11-21-4-5-22)8-15(20)19(18)26-12-13-2-3-16-17(9-13)25-7-6-24-16;/h2-3,8-10,21-22H,4-7,11-12H2,1H3;1H
InChIKeyVXGRCRRMAAJPIW-UHFFFAOYSA-N
XLogP3.31
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.75
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;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
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-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]hexan-1-amine
CID 17057376
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]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]cyclopropanamine;hydrochloride
CID 17057427
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-(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]-3-ethoxypropan-1-amine;hydrochloride
CID 17057235
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol
CID 17054461
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 17057314

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride?
The IUPAC name of 2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride (CID 17057337) is 2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride is COc1cc(CNCCO)cc(Br)c1OCc1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of 2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride?
The InChIKey is VXGRCRRMAAJPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO5.ClH/c1-23-18-10-14(11-21-4-5-22)8-15(20)19(18)26-12-13-2-3-16-17(9-13)25-7-6-24-16;/h2-3,8-10,21-22H,4-7,11-12H2,1H3;1H.
What are the key properties of 2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride?
2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride has a molecular weight of 460.75 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride is sourced from PubChem (CID 17057337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).