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

C25H27BrClNO5 — CID 17057283

IUPAC2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
SMILESCOc1cc(CNC(C)C(O)c2ccccc2)cc(Br)c1OCc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C25H26BrNO5.ClH/c1-16(24(28)19-6-4-3-5-7-19)27-13-18-10-20(26)25(23(12-18)29-2)30-14-17-8-9-21-22(11-17)32-15-31-21;/h3-12,16,24,27-28H,13-15H2,1-2H3;1H
InChIKeyUONKBYPBXZPSRN-UHFFFAOYSA-N
MW536.85 g/mol
LogP5.40
Rot. Bonds9

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

2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride (PubChem CID 17057283) has the molecular formula C25H27BrClNO5 and a molecular weight of 536.85 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
PubChem CID17057283
Molecular FormulaC25H27BrClNO5
Molecular Weight536.85 g/mol
Exact Mass535.08
IUPAC Name2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
SMILESCOc1cc(CNC(C)C(O)c2ccccc2)cc(Br)c1OCc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C25H26BrNO5.ClH/c1-16(24(28)19-6-4-3-5-7-19)27-13-18-10-20(26)25(23(12-18)29-2)30-14-17-8-9-21-22(11-17)32-15-31-21;/h3-12,16,24,27-28H,13-15H2,1-2H3;1H
InChIKeyUONKBYPBXZPSRN-UHFFFAOYSA-N
XLogP5.40
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.85
LogP ≤ 55.40
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]-1-phenylethanamine;hydrochloride
CID 17057213
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride
CID 17057343
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol
CID 17054532
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]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
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]-1-(4-methylphenyl)methanamine
CID 17057314
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
CID 17057819
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17057235
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 17057380
2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride
CID 17057337

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride (CID 17057283) is 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride is COc1cc(CNC(C)C(O)c2ccccc2)cc(Br)c1OCc1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride?
The InChIKey is UONKBYPBXZPSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO5.ClH/c1-16(24(28)19-6-4-3-5-7-19)27-13-18-10-20(26)25(23(12-18)29-2)30-14-17-8-9-21-22(11-17)32-15-31-21;/h3-12,16,24,27-28H,13-15H2,1-2H3;1H.
What are the key properties of 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride?
2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride has a molecular weight of 536.85 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride is sourced from PubChem (CID 17057283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).