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

C15H16BrNO2 — CID 81353571

IUPAC4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol
SMILESC[C@@H](NCc1ccc(O)c(O)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrNO2/c1-10(12-3-5-13(16)6-4-12)17-9-11-2-7-14(18)15(19)8-11/h2-8,10,17-19H,9H2,1H3/t10-/m1/s1
InChIKeyPZXCYZDKJQNPOO-SNVBAGLBSA-N
MW322.20 g/mol
LogP3.71
Rot. Bonds4

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

4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol (PubChem CID 81353571) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol
PubChem CID81353571
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol
SMILESC[C@@H](NCc1ccc(O)c(O)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrNO2/c1-10(12-3-5-13(16)6-4-12)17-9-11-2-7-14(18)15(19)8-11/h2-8,10,17-19H,9H2,1H3/t10-/m1/s1
InChIKeyPZXCYZDKJQNPOO-SNVBAGLBSA-N
XLogP3.71
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol
CID 81353611
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 81355163
1-(4-bromophenyl)-N-[(3,4-dimethylphenyl)methyl]ethanamine
CID 60658197
2-bromo-4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]phenol
CID 81353451
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol
CID 81359778
(1S)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 83230594
[3-[[1-(4-bromophenyl)ethylamino]methyl]phenyl]methanol
CID 103729618
2-bromo-4-[[[(1R)-1-phenylethyl]amino]methyl]phenol
CID 81351567
1-(4-bromophenyl)-N-[(4-ethylphenyl)methyl]ethanamine
CID 60658167
(1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 81353609
4-[(1-thiophen-3-ylethylamino)methyl]benzene-1,2-diol
CID 62840100
(1R)-N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28622733

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol (CID 81353571) is 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol is C[C@@H](NCc1ccc(O)c(O)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol?
The InChIKey is PZXCYZDKJQNPOO-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-10(12-3-5-13(16)6-4-12)17-9-11-2-7-14(18)15(19)8-11/h2-8,10,17-19H,9H2,1H3/t10-/m1/s1.
What are the key properties of 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol?
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol has a molecular weight of 322.20 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 81353571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).