[(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium

C9H14NO3+ — CID 6919631

IUPAC[(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium
SMILESC[C@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/p+1/t5-,9+/m0/s1
InChIKeyGEFQWZLICWMTKF-SSDLBLMSSA-O
MW184.22 g/mol
LogP-0.24
Rot. Bonds2

About [(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium

[(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium (PubChem CID 6919631) has the molecular formula C9H14NO3+ and a molecular weight of 184.22 g/mol. Its IUPAC name is [(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium.

Molecular Properties

Compound Name[(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium
PubChem CID6919631
Molecular FormulaC9H14NO3+
Molecular Weight184.22 g/mol
Exact Mass184.10
IUPAC Name[(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium
SMILESC[C@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/p+1/t5-,9+/m0/s1
InChIKeyGEFQWZLICWMTKF-SSDLBLMSSA-O
XLogP-0.24
TPSA88.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-hydroxy-2-(methylamino)propyl]benzene-1,2-diol
CID 11106302
[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]azanium
CID 6931144
(2R,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 6999032
4-(1-amino-2-methylpropyl)benzene-1,2-diol
CID 55283190
4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 131007796
4-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 55295292
4-[2-(ethylamino)-1-hydroxypropyl]benzene-1,2-diol;hydrobromide
CID 169439116
4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol
CID 58060681
[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium
CID 6921839
4-(1-hydroxy-2-morpholin-4-ylpropyl)benzene-1,2-diol
CID 11971899
methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351176
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium?
The IUPAC name of [(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium (CID 6919631) is [(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium.
What is the SMILES notation for [(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium?
The canonical SMILES for [(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium is C[C@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of [(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium?
The InChIKey is GEFQWZLICWMTKF-SSDLBLMSSA-O. The full InChI is InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/p+1/t5-,9+/m0/s1.
What are the key properties of [(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium?
[(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium has a molecular weight of 184.22 g/mol, XLogP of -0.24, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium is sourced from PubChem (CID 6919631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).