4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol

C9H13NO3 — CID 131007796

IUPAC4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol
SMILESC[C@@H](O)[C@H](N)c1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO3/c1-5(11)9(10)6-2-3-7(12)8(13)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9+/m1/s1
InChIKeyCZQITZBXRIORGE-ANLVUFKYSA-N
MW183.21 g/mol
LogP0.48
Rot. Bonds2

About 4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol

4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol (PubChem CID 131007796) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol
PubChem CID131007796
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol
SMILESC[C@@H](O)[C@H](N)c1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO3/c1-5(11)9(10)6-2-3-7(12)8(13)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9+/m1/s1
InChIKeyCZQITZBXRIORGE-ANLVUFKYSA-N
XLogP0.48
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 55295292
4-(1-amino-2-methylpropyl)benzene-1,2-diol
CID 55283190
5-[(1R,2R)-1-amino-2-hydroxypropyl]-2-fluorophenol
CID 130859320
5-(1-amino-2-hydroxypropyl)-2-bromophenol
CID 130041665
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2-fluorophenol
CID 55270469
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2-chlorophenol
CID 131030201
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2-bromophenol;hydrochloride
CID 171262231
4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride
CID 171162088
4-[(1R)-1-amino-2-hydroxypropyl]phenol
CID 130840642
(1R,2S)-1-amino-1-(3,4-difluorophenyl)propan-2-ol
CID 55272052
(1S)-1-amino-1-(3,4-difluorophenyl)propan-2-ol
CID 131002091
(1R,2R)-1-amino-1-(3,4-difluorophenyl)propan-2-ol;hydrochloride
CID 69010360

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol?
The IUPAC name of 4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol (CID 131007796) is 4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol is C[C@@H](O)[C@H](N)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol?
The InChIKey is CZQITZBXRIORGE-ANLVUFKYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-5(11)9(10)6-2-3-7(12)8(13)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9+/m1/s1.
What are the key properties of 4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol?
4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol has a molecular weight of 183.21 g/mol, XLogP of 0.48, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol is sourced from PubChem (CID 131007796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).