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

C9H14ClNO3 — CID 171261358

IUPAC3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride
SMILESC[C@H](O)[C@H](N)c1cccc(O)c1O.Cl
InChIInChI=1S/C9H13NO3.ClH/c1-5(11)8(10)6-3-2-4-7(12)9(6)13;/h2-5,8,11-13H,10H2,1H3;1H/t5-,8-;/m0./s1
InChIKeyJFPUFCOMBHBEBZ-XMLTWROESA-N
MW219.67 g/mol
LogP0.90
Rot. Bonds2

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

3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride (PubChem CID 171261358) has the molecular formula C9H14ClNO3 and a molecular weight of 219.67 g/mol. Its IUPAC name is 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride
PubChem CID171261358
Molecular FormulaC9H14ClNO3
Molecular Weight219.67 g/mol
Exact Mass219.07
IUPAC Name3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride
SMILESC[C@H](O)[C@H](N)c1cccc(O)c1O.Cl
InChIInChI=1S/C9H13NO3.ClH/c1-5(11)8(10)6-3-2-4-7(12)9(6)13;/h2-5,8,11-13H,10H2,1H3;1H/t5-,8-;/m0./s1
InChIKeyJFPUFCOMBHBEBZ-XMLTWROESA-N
XLogP0.90
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 50.90
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,2R)-1-amino-2-hydroxypropyl]-6-methylphenol
CID 131181882
2-[(1R,2S)-1-amino-2-hydroxypropyl]phenol
CID 55292695
3-[(1R,2R)-1-amino-2-hydroxypropyl]-2-methylphenol
CID 130792014
3-[(1R)-1-amino-2,2-difluoroethyl]benzene-1,2-diol;hydrochloride
CID 171239940
3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile
CID 130001192
3-[(1S,2S)-1-amino-2-hydroxypropyl]-2-ethylphenol
CID 55269125
3-[(1S,2R)-1-amino-2-hydroxypropyl]-2-methoxyphenol
CID 130664696
(1R,2S)-1-amino-1-(2-methylphenyl)propan-2-ol;hydrochloride
CID 171160087
3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride
CID 171220532
(1S,2R)-1-amino-1-(2-iodophenyl)propan-2-ol;hydrochloride
CID 171269903
(1S,2S)-1-amino-1-(2,3-diaminophenyl)propan-2-ol
CID 55294728
(1S,2R)-1-amino-1-[2-(difluoromethyl)phenyl]propan-2-ol
CID 130613465

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride (CID 171261358) is 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride is C[C@H](O)[C@H](N)c1cccc(O)c1O.Cl.
What is the InChIKey of 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride?
The InChIKey is JFPUFCOMBHBEBZ-XMLTWROESA-N. The full InChI is InChI=1S/C9H13NO3.ClH/c1-5(11)8(10)6-3-2-4-7(12)9(6)13;/h2-5,8,11-13H,10H2,1H3;1H/t5-,8-;/m0./s1.
What are the key properties of 3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride?
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride has a molecular weight of 219.67 g/mol, XLogP of 0.90, 2 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-hydroxypropyl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 171261358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).