2-bromo-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]phenol

C16H18BrNO2 — CID 105057826

IUPAC2-bromo-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]phenol
SMILESCC(CO)(NCc1ccc(O)c(Br)c1)c1ccccc1
InChIInChI=1S/C16H18BrNO2/c1-16(11-19,13-5-3-2-4-6-13)18-10-12-7-8-15(20)14(17)9-12/h2-9,18-20H,10-11H2,1H3
InChIKeyZDLDZBWNYZUGJJ-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.15
Rot. Bonds5

About 2-bromo-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]phenol

2-bromo-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]phenol (PubChem CID 105057826) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-bromo-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]phenol
PubChem CID105057826
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-bromo-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]phenol
SMILESCC(CO)(NCc1ccc(O)c(Br)c1)c1ccccc1
InChIInChI=1S/C16H18BrNO2/c1-16(11-19,13-5-3-2-4-6-13)18-10-12-7-8-15(20)14(17)9-12/h2-9,18-20H,10-11H2,1H3
InChIKeyZDLDZBWNYZUGJJ-UHFFFAOYSA-N
XLogP3.15
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]-2-methoxyphenol
CID 105057861
2-(benzylamino)-2-(4-ethylphenyl)propan-1-ol
CID 61045809
2-[(3-cyclopropylphenyl)methylamino]-2-phenylpropan-1-ol
CID 105057814
2-phenyl-2-(pyrimidin-5-ylmethylamino)propan-1-ol
CID 115630532
2-[(3-ethoxyphenyl)methylamino]-2-phenylpropan-1-ol
CID 115630491
2-(benzylamino)-2-(4-methylphenyl)propan-1-ol
CID 61045814
2-[(3-bromo-2,6-difluorophenyl)methylamino]-2-phenylpropan-1-ol
CID 106263794
2-[(6-bromo-2-pyridinyl)methylamino]-2-phenylpropan-1-ol
CID 105057817
2-bromo-4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenol
CID 114985567
2-[(2-ethylphenyl)methylamino]-2-phenylpropan-1-ol
CID 105057863
2-(2-hydroxyethylamino)-2-phenylpropan-1-ol
CID 115674879
2-phenyl-2-[(2,4,5-trifluorophenyl)methylamino]propan-1-ol
CID 103793108

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]phenol?
The IUPAC name of 2-bromo-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]phenol (CID 105057826) is 2-bromo-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2-bromo-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]phenol?
The canonical SMILES for 2-bromo-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]phenol is CC(CO)(NCc1ccc(O)c(Br)c1)c1ccccc1.
What is the InChIKey of 2-bromo-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]phenol?
The InChIKey is ZDLDZBWNYZUGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-16(11-19,13-5-3-2-4-6-13)18-10-12-7-8-15(20)14(17)9-12/h2-9,18-20H,10-11H2,1H3.
What are the key properties of 2-bromo-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]phenol?
2-bromo-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]phenol has a molecular weight of 336.23 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]phenol is sourced from PubChem (CID 105057826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).