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

C8H11NO3 — CID 58060681

IUPAC4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol
SMILESCN[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO3/c1-9-8(12)5-2-3-6(10)7(11)4-5/h2-4,8-12H,1H3/t8-/m1/s1
InChIKeyVXUGHVVKQRTEBK-MRVPVSSYSA-N
MW169.18 g/mol
LogP0.31
Rot. Bonds2

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

4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol (PubChem CID 58060681) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol
PubChem CID58060681
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol
SMILESCN[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO3/c1-9-8(12)5-2-3-6(10)7(11)4-5/h2-4,8-12H,1H3/t8-/m1/s1
InChIKeyVXUGHVVKQRTEBK-MRVPVSSYSA-N
XLogP0.31
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.31
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol
CID 11106302
3-[hydroxy(methylamino)methyl]phenol
CID 14302211
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71478438
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroiodide
CID 71478439
sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride
CID 174756001
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
methylamino-(4-propan-2-ylphenyl)methanol
CID 116954610
boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CID 23618421
[(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium
CID 6919631
4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 131007796

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol (CID 58060681) is 4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol is CN[C@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol?
The InChIKey is VXUGHVVKQRTEBK-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-9-8(12)5-2-3-6(10)7(11)4-5/h2-4,8-12H,1H3/t8-/m1/s1.
What are the key properties of 4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol?
4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol has a molecular weight of 169.18 g/mol, XLogP of 0.31, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 58060681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).