4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol

C10H15NO3 — CID 11106302

IUPAC4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol
SMILESCN[C@@H](C)[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H15NO3/c1-6(11-2)10(14)7-3-4-8(12)9(13)5-7/h3-6,10-14H,1-2H3/t6-,10-/m0/s1
InChIKeyDDBFLXGTCAVAFD-WKEGUHRASA-N
MW197.23 g/mol
LogP0.74
Rot. Bonds3

About 4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol

4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol (PubChem CID 11106302) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol
PubChem CID11106302
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol
SMILESCN[C@@H](C)[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H15NO3/c1-6(11-2)10(14)7-3-4-8(12)9(13)5-7/h3-6,10-14H,1-2H3/t6-,10-/m0/s1
InChIKeyDDBFLXGTCAVAFD-WKEGUHRASA-N
XLogP0.74
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.74
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-[2-(ethylamino)-1-hydroxypropyl]benzene-1,2-diol;hydrobromide
CID 169439116
4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol
CID 58060681
[(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium
CID 6919631
propan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate
CID 139661090
methyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate
CID 14030167
methyl (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate
CID 10331898
1-(4-chlorophenyl)-2-(methylamino)propan-1-ol
CID 58497080
methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351176
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(1S,2R)-2-(methylamino)-1-phenylpropan-1-ol
CID 68629848
1-[4-(hydroxymethyl)-3-methylphenyl]-2-(methylamino)propan-1-ol
CID 177439822
4-[2-[2-(2,2-diphenylethylamino)ethylamino]-1-hydroxypropyl]benzene-1,2-diol
CID 10454019
4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol
CID 92573647

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol?
The IUPAC name of 4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol (CID 11106302) is 4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol is CN[C@@H](C)[C@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol?
The InChIKey is DDBFLXGTCAVAFD-WKEGUHRASA-N. The full InChI is InChI=1S/C10H15NO3/c1-6(11-2)10(14)7-3-4-8(12)9(13)5-7/h3-6,10-14H,1-2H3/t6-,10-/m0/s1.
What are the key properties of 4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol?
4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol has a molecular weight of 197.23 g/mol, XLogP of 0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol is sourced from PubChem (CID 11106302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).