3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol

C15H17NO3 — CID 171261361

IUPAC3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol
SMILESN[C@H](c1cccc(O)c1O)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C15H17NO3/c16-14(11-7-4-8-12(17)15(11)19)13(18)9-10-5-2-1-3-6-10/h1-8,13-14,17-19H,9,16H2/t13-,14+/m0/s1
InChIKeyXCFQMWQOGBYQIH-UONOGXRCSA-N
MW259.31 g/mol
LogP1.70
Rot. Bonds4

About 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol

3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol (PubChem CID 171261361) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol
PubChem CID171261361
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol
SMILESN[C@H](c1cccc(O)c1O)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C15H17NO3/c16-14(11-7-4-8-12(17)15(11)19)13(18)9-10-5-2-1-3-6-10/h1-8,13-14,17-19H,9,16H2/t13-,14+/m0/s1
InChIKeyXCFQMWQOGBYQIH-UONOGXRCSA-N
XLogP1.70
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.70
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

2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]phenol
CID 171261356
2-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-6-methoxyphenol;hydrochloride
CID 171270288
4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]naphthalen-1-ol
CID 171263774
(1S,2R)-1-amino-1-(2,3-dichlorophenyl)-3-phenylpropan-2-ol
CID 171268024
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride
CID 171261394
(1R,2S)-1-amino-1-(3-chloro-2-fluorophenyl)-3-phenylpropan-2-ol
CID 171263945
2-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-4,6-diiodophenol
CID 171271661
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4,6-diiodophenol;hydrochloride
CID 171265996
(1R,2S)-1-amino-1-(1H-indol-4-yl)-3-phenylpropan-2-ol;hydrochloride
CID 171262573
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171269091
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171263417
(1S,2R)-1-amino-3-phenyl-1-[2-(trifluoromethoxy)phenyl]propan-2-ol
CID 171269826

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol?
The IUPAC name of 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol (CID 171261361) is 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol?
The canonical SMILES for 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol is N[C@H](c1cccc(O)c1O)[C@@H](O)Cc1ccccc1.
What is the InChIKey of 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol?
The InChIKey is XCFQMWQOGBYQIH-UONOGXRCSA-N. The full InChI is InChI=1S/C15H17NO3/c16-14(11-7-4-8-12(17)15(11)19)13(18)9-10-5-2-1-3-6-10/h1-8,13-14,17-19H,9,16H2/t13-,14+/m0/s1.
What are the key properties of 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol?
3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol has a molecular weight of 259.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol is sourced from PubChem (CID 171261361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).