2-[[5-bromo-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]phenyl]methyl-methylamino]ethanol

C19H24BrNO3 — CID 69333725

IUPAC2-[[5-bromo-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]phenyl]methyl-methylamino]ethanol
SMILESCOc1cccc(C(O)c2ccc(Br)cc2CN(C)CCO)c1C
InChIInChI=1S/C19H24BrNO3/c1-13-16(5-4-6-18(13)24-3)19(23)17-8-7-15(20)11-14(17)12-21(2)9-10-22/h4-8,11,19,22-23H,9-10,12H2,1-3H3
InChIKeyDHCHSHKEBOAGDB-UHFFFAOYSA-N
MW394.31 g/mol
LogP3.27
Rot. Bonds7

About 2-[[5-bromo-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]phenyl]methyl-methylamino]ethanol

2-[[5-bromo-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]phenyl]methyl-methylamino]ethanol (PubChem CID 69333725) has the molecular formula C19H24BrNO3 and a molecular weight of 394.31 g/mol. Its IUPAC name is 2-[[5-bromo-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]phenyl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-bromo-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]phenyl]methyl-methylamino]ethanol
PubChem CID69333725
Molecular FormulaC19H24BrNO3
Molecular Weight394.31 g/mol
Exact Mass393.09
IUPAC Name2-[[5-bromo-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]phenyl]methyl-methylamino]ethanol
SMILESCOc1cccc(C(O)c2ccc(Br)cc2CN(C)CCO)c1C
InChIInChI=1S/C19H24BrNO3/c1-13-16(5-4-6-18(13)24-3)19(23)17-8-7-15(20)11-14(17)12-21(2)9-10-22/h4-8,11,19,22-23H,9-10,12H2,1-3H3
InChIKeyDHCHSHKEBOAGDB-UHFFFAOYSA-N
XLogP3.27
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]phenyl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[5-bromo-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]phenyl]methyl-methylamino]ethanol (CID 69333725) is 2-[[5-bromo-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]phenyl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[5-bromo-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]phenyl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[5-bromo-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]phenyl]methyl-methylamino]ethanol is COc1cccc(C(O)c2ccc(Br)cc2CN(C)CCO)c1C.
What is the InChIKey of 2-[[5-bromo-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]phenyl]methyl-methylamino]ethanol?
The InChIKey is DHCHSHKEBOAGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO3/c1-13-16(5-4-6-18(13)24-3)19(23)17-8-7-15(20)11-14(17)12-21(2)9-10-22/h4-8,11,19,22-23H,9-10,12H2,1-3H3.
What are the key properties of 2-[[5-bromo-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]phenyl]methyl-methylamino]ethanol?
2-[[5-bromo-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]phenyl]methyl-methylamino]ethanol has a molecular weight of 394.31 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]phenyl]methyl-methylamino]ethanol is sourced from PubChem (CID 69333725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).