2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol

C16H18BrNO2 — CID 81379403

IUPAC2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN[C@H](C)c2ccccc2Br)c(O)c1
InChIInChI=1S/C16H18BrNO2/c1-11(14-5-3-4-6-15(14)17)18-10-12-7-8-13(20-2)9-16(12)19/h3-9,11,18-19H,10H2,1-2H3/t11-/m1/s1
InChIKeyPHKSMPGKGLYVQJ-LLVKDONJSA-N
MW336.23 g/mol
LogP4.01
Rot. Bonds5

About 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol

2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol (PubChem CID 81379403) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol
PubChem CID81379403
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN[C@H](C)c2ccccc2Br)c(O)c1
InChIInChI=1S/C16H18BrNO2/c1-11(14-5-3-4-6-15(14)17)18-10-12-7-8-13(20-2)9-16(12)19/h3-9,11,18-19H,10H2,1-2H3/t11-/m1/s1
InChIKeyPHKSMPGKGLYVQJ-LLVKDONJSA-N
XLogP4.01
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol
CID 107730923
4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43202064
2-[1-[(2-ethylphenyl)methylamino]ethyl]-5-methoxyphenol
CID 64682826
2-[[1-(3-fluorophenyl)ethylamino]methyl]-5-methoxyphenol
CID 61262310
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol
CID 51675565
(1S)-1-(2-bromophenyl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 81383795
2-[1-[(2-ethylphenyl)methylamino]ethyl]-4-methoxyphenol
CID 64682615
(1S)-1-(2-bromophenyl)-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 81384034
2-bromo-6-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81397811
(1S)-1-(2-bromophenyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine
CID 81383552
5-methoxy-2-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 63089655
(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
CID 11096269

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol?
The IUPAC name of 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol (CID 81379403) is 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol?
The canonical SMILES for 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol is COc1ccc(CN[C@H](C)c2ccccc2Br)c(O)c1.
What is the InChIKey of 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol?
The InChIKey is PHKSMPGKGLYVQJ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-11(14-5-3-4-6-15(14)17)18-10-12-7-8-13(20-2)9-16(12)19/h3-9,11,18-19H,10H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol?
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol has a molecular weight of 336.23 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol is sourced from PubChem (CID 81379403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).