1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol

C20H26BrNO4 — CID 46798100

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol
SMILESCCOc1ccc(OCC(O)CN(C)Cc2cc(Br)ccc2OC)cc1
InChIInChI=1S/C20H26BrNO4/c1-4-25-18-6-8-19(9-7-18)26-14-17(23)13-22(2)12-15-11-16(21)5-10-20(15)24-3/h5-11,17,23H,4,12-14H2,1-3H3
InChIKeyYZICUKDNGHHNKK-UHFFFAOYSA-N
MW424.34 g/mol
LogP3.73
Rot. Bonds10

About 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol

1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol (PubChem CID 46798100) has the molecular formula C20H26BrNO4 and a molecular weight of 424.34 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol
PubChem CID46798100
Molecular FormulaC20H26BrNO4
Molecular Weight424.34 g/mol
Exact Mass423.10
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol
SMILESCCOc1ccc(OCC(O)CN(C)Cc2cc(Br)ccc2OC)cc1
InChIInChI=1S/C20H26BrNO4/c1-4-25-18-6-8-19(9-7-18)26-14-17(23)13-22(2)12-15-11-16(21)5-10-20(15)24-3/h5-11,17,23H,4,12-14H2,1-3H3
InChIKeyYZICUKDNGHHNKK-UHFFFAOYSA-N
XLogP3.73
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 78820773
1-(4-fluorophenoxy)-3-[(2-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 110877418
(2R)-1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 41324163
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2-dimethylbutan-1-amine
CID 54971591
(2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
CID 26009134
1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
CID 17479987
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-cyclopropylethanol
CID 111858724
1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 110878823
1-[(5-bromo-2-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62014573
ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate
CID 24562430
1-(4-bromophenoxy)-3-[2-methoxyethyl(methyl)amino]propan-2-ol
CID 110899766
1-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-naphthalen-2-yloxypropan-2-ol
CID 16553388

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol (CID 46798100) is 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol is CCOc1ccc(OCC(O)CN(C)Cc2cc(Br)ccc2OC)cc1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol?
The InChIKey is YZICUKDNGHHNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO4/c1-4-25-18-6-8-19(9-7-18)26-14-17(23)13-22(2)12-15-11-16(21)5-10-20(15)24-3/h5-11,17,23H,4,12-14H2,1-3H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol?
1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol has a molecular weight of 424.34 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol is sourced from PubChem (CID 46798100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).