4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol

C15H16BrNO3 — CID 107730923

IUPAC4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol
SMILESC[C@@H](NCc1ccc(O)c(O)c1O)c1ccccc1Br
InChIInChI=1S/C15H16BrNO3/c1-9(11-4-2-3-5-12(11)16)17-8-10-6-7-13(18)15(20)14(10)19/h2-7,9,17-20H,8H2,1H3/t9-/m1/s1
InChIKeyXHHAPFLJDOVPFQ-SECBINFHSA-N
MW338.20 g/mol
LogP3.42
Rot. Bonds4

About 4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol

4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol (PubChem CID 107730923) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol
PubChem CID107730923
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol
SMILESC[C@@H](NCc1ccc(O)c(O)c1O)c1ccccc1Br
InChIInChI=1S/C15H16BrNO3/c1-9(11-4-2-3-5-12(11)16)17-8-10-6-7-13(18)15(20)14(10)19/h2-7,9,17-20H,8H2,1H3/t9-/m1/s1
InChIKeyXHHAPFLJDOVPFQ-SECBINFHSA-N
XLogP3.42
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953068
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol
CID 81379403
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol
CID 81378526
2-bromo-6-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81397811
4-[[1-(3-bromophenyl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953130
(1S)-1-(2-bromophenyl)-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 81384034
4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 104892603
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol
CID 51675565
(1R)-1-(2-bromophenyl)-N-[(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 103880955
(1R)-1-(2-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]ethanamine
CID 104930257
(1S)-1-(2-bromophenyl)-N-(quinolin-4-ylmethyl)ethanamine
CID 81378788
(1S)-1-(2-bromophenyl)-N-[(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 103880970

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol (CID 107730923) is 4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol is C[C@@H](NCc1ccc(O)c(O)c1O)c1ccccc1Br.
What is the InChIKey of 4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol?
The InChIKey is XHHAPFLJDOVPFQ-SECBINFHSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-9(11-4-2-3-5-12(11)16)17-8-10-6-7-13(18)15(20)14(10)19/h2-7,9,17-20H,8H2,1H3/t9-/m1/s1.
What are the key properties of 4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol?
4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol has a molecular weight of 338.20 g/mol, XLogP of 3.42, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 107730923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).