2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride

C15H18ClNO3 — CID 171261394

IUPAC2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride
SMILESCl.N[C@H](c1cc(O)ccc1O)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C15H17NO3.ClH/c16-15(12-9-11(17)6-7-13(12)18)14(19)8-10-4-2-1-3-5-10;/h1-7,9,14-15,17-19H,8,16H2;1H/t14-,15+;/m0./s1
InChIKeyBVCCEOHQJXLNJF-LDXVYITESA-N
MW295.77 g/mol
LogP2.12
Rot. Bonds4

About 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride

2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride (PubChem CID 171261394) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride
PubChem CID171261394
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride
SMILESCl.N[C@H](c1cc(O)ccc1O)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C15H17NO3.ClH/c16-15(12-9-11(17)6-7-13(12)18)14(19)8-10-4-2-1-3-5-10;/h1-7,9,14-15,17-19H,8,16H2;1H/t14-,15+;/m0./s1
InChIKeyBVCCEOHQJXLNJF-LDXVYITESA-N
XLogP2.12
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]phenol
CID 171261356
2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol
CID 131036322
4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]naphthalen-1-ol
CID 171263774
3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol
CID 171261361
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4,6-diiodophenol;hydrochloride
CID 171265996
2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol
CID 171261389
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171263417
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171269091
4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol
CID 165348962
2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride
CID 171246703
2-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-4,6-diiodophenol
CID 171271661
(1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171263833

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride (CID 171261394) is 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride is Cl.N[C@H](c1cc(O)ccc1O)[C@@H](O)Cc1ccccc1.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride?
The InChIKey is BVCCEOHQJXLNJF-LDXVYITESA-N. The full InChI is InChI=1S/C15H17NO3.ClH/c16-15(12-9-11(17)6-7-13(12)18)14(19)8-10-4-2-1-3-5-10;/h1-7,9,14-15,17-19H,8,16H2;1H/t14-,15+;/m0./s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride?
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride has a molecular weight of 295.77 g/mol, XLogP of 2.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride is sourced from PubChem (CID 171261394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).