3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol

C12H19NO4 — CID 113357879

IUPAC3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol
SMILESCOCC(CCO)NCc1cccc(O)c1O
InChIInChI=1S/C12H19NO4/c1-17-8-10(5-6-14)13-7-9-3-2-4-11(15)12(9)16/h2-4,10,13-16H,5-8H2,1H3
InChIKeyMBCCUFQCZQOTAL-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.58
Rot. Bonds7

About 3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol

3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol (PubChem CID 113357879) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol
PubChem CID113357879
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol
SMILESCOCC(CCO)NCc1cccc(O)c1O
InChIInChI=1S/C12H19NO4/c1-17-8-10(5-6-14)13-7-9-3-2-4-11(15)12(9)16/h2-4,10,13-16H,5-8H2,1H3
InChIKeyMBCCUFQCZQOTAL-UHFFFAOYSA-N
XLogP0.58
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol with MolForge

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Related Compounds

4-methoxy-3-[[3-(methoxymethyl)phenyl]methylamino]butan-1-ol
CID 113243238
2-chloro-6-[(1-methoxybutan-2-ylamino)methyl]phenol
CID 112554908
3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 103793171
3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 106162250
methyl 3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]furan-2-carboxylate
CID 103923151
(2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid
CID 94213234
3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 114152128
4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile
CID 106159598
3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol
CID 113276514
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol
CID 106156719
2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methoxypropan-1-ol
CID 106187407
2-(2-fluorophenyl)-N-(4-hydroxy-1-methoxybutan-2-yl)acetamide
CID 103799437

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol (CID 113357879) is 3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol is COCC(CCO)NCc1cccc(O)c1O.
What is the InChIKey of 3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol?
The InChIKey is MBCCUFQCZQOTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-17-8-10(5-6-14)13-7-9-3-2-4-11(15)12(9)16/h2-4,10,13-16H,5-8H2,1H3.
What are the key properties of 3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol?
3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol has a molecular weight of 241.29 g/mol, XLogP of 0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 113357879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).