2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol

C17H20BrNO2 — CID 81378526

IUPAC2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CN[C@H](C)c2ccccc2Br)c1O
InChIInChI=1S/C17H20BrNO2/c1-3-21-16-10-6-7-13(17(16)20)11-19-12(2)14-8-4-5-9-15(14)18/h4-10,12,19-20H,3,11H2,1-2H3/t12-/m1/s1
InChIKeyWNKSRDASTSSRLG-GFCCVEGCSA-N
MW350.26 g/mol
LogP4.40
Rot. Bonds6

About 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol

2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol (PubChem CID 81378526) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol
PubChem CID81378526
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CN[C@H](C)c2ccccc2Br)c1O
InChIInChI=1S/C17H20BrNO2/c1-3-21-16-10-6-7-13(17(16)20)11-19-12(2)14-8-4-5-9-15(14)18/h4-10,12,19-20H,3,11H2,1-2H3/t12-/m1/s1
InChIKeyWNKSRDASTSSRLG-GFCCVEGCSA-N
XLogP4.40
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.40
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

2-ethoxy-6-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]phenol
CID 28652801
2-ethoxy-6-[(1-phenylethylamino)methyl]phenol
CID 43189900
2-bromo-6-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81397811
4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol
CID 107730923
2-[(2,6-dibromoanilino)methyl]-6-ethoxyphenol
CID 107597220
methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate
CID 60780617
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 54950309
2-[[1-(dimethylamino)propan-2-ylamino]methyl]-6-ethoxyphenol
CID 82938957
N-[(1S)-1-(2-bromophenyl)ethyl]-1-(2-ethoxyphenyl)ethanamine
CID 81379133
2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol
CID 104854721
2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol
CID 103818301
(1S)-N-[(2-ethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 28652621

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol?
The IUPAC name of 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol (CID 81378526) is 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol?
The canonical SMILES for 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol is CCOc1cccc(CN[C@H](C)c2ccccc2Br)c1O.
What is the InChIKey of 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol?
The InChIKey is WNKSRDASTSSRLG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-3-21-16-10-6-7-13(17(16)20)11-19-12(2)14-8-4-5-9-15(14)18/h4-10,12,19-20H,3,11H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol?
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol has a molecular weight of 350.26 g/mol, XLogP of 4.40, 6 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]-6-ethoxyphenol is sourced from PubChem (CID 81378526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).