(1S,2S)-1-(2-aminophenyl)propane-1,2-diol

C9H13NO2 — CID 54485712

IUPAC(1S,2S)-1-(2-aminophenyl)propane-1,2-diol
SMILESC[C@H](O)[C@@H](O)c1ccccc1N
InChIInChI=1S/C9H13NO2/c1-6(11)9(12)7-4-2-3-5-8(7)10/h2-6,9,11-12H,10H2,1H3/t6-,9+/m0/s1
InChIKeyXSDUIVHSCBPZLG-IMTBSYHQSA-N
MW167.21 g/mol
LogP0.68
Rot. Bonds2

About (1S,2S)-1-(2-aminophenyl)propane-1,2-diol

(1S,2S)-1-(2-aminophenyl)propane-1,2-diol (PubChem CID 54485712) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (1S,2S)-1-(2-aminophenyl)propane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-1-(2-aminophenyl)propane-1,2-diol
PubChem CID54485712
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(1S,2S)-1-(2-aminophenyl)propane-1,2-diol
SMILESC[C@H](O)[C@@H](O)c1ccccc1N
InChIInChI=1S/C9H13NO2/c1-6(11)9(12)7-4-2-3-5-8(7)10/h2-6,9,11-12H,10H2,1H3/t6-,9+/m0/s1
InChIKeyXSDUIVHSCBPZLG-IMTBSYHQSA-N
XLogP0.68
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(1S,2S)-1,2-bis(2-aminophenyl)ethane-1,2-diol
CID 166060261
1-(2-aminophenyl)-2-methylpropan-1-ol
CID 64834180
(2S,3S)-3-(2-aminophenyl)butan-2-ol
CID 131028904
(1S)-1-(2-aminophenyl)ethanol
CID 12749796
(1S,2R)-2-(2-aminophenyl)-1-phenylpropan-1-ol
CID 23726159
1-(2,5-diaminophenyl)propane-1,2-diol
CID 142719749
(1S,2R)-1-(2-chlorophenyl)propane-1,2-diol
CID 66634039
(1R,2S)-1-(2-fluorophenyl)propane-1,2-diol
CID 130128160
(1S,2S)-1-(2-fluorophenyl)propane-1,2-diol
CID 66633990
1-(2-chlorophenyl)propane-1,2-diol;ethane
CID 144705754
1-(2-aminophenyl)-1-iodo-3-methylbutan-2-ol
CID 129174808
N-[1-(2-aminophenyl)ethyl]-2-methylpropanamide
CID 43297755

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(2-aminophenyl)propane-1,2-diol?
The IUPAC name of (1S,2S)-1-(2-aminophenyl)propane-1,2-diol (CID 54485712) is (1S,2S)-1-(2-aminophenyl)propane-1,2-diol.
What is the SMILES notation for (1S,2S)-1-(2-aminophenyl)propane-1,2-diol?
The canonical SMILES for (1S,2S)-1-(2-aminophenyl)propane-1,2-diol is C[C@H](O)[C@@H](O)c1ccccc1N.
What is the InChIKey of (1S,2S)-1-(2-aminophenyl)propane-1,2-diol?
The InChIKey is XSDUIVHSCBPZLG-IMTBSYHQSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6(11)9(12)7-4-2-3-5-8(7)10/h2-6,9,11-12H,10H2,1H3/t6-,9+/m0/s1.
What are the key properties of (1S,2S)-1-(2-aminophenyl)propane-1,2-diol?
(1S,2S)-1-(2-aminophenyl)propane-1,2-diol has a molecular weight of 167.21 g/mol, XLogP of 0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(2-aminophenyl)propane-1,2-diol is sourced from PubChem (CID 54485712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).