2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol

C13H21NO4 — CID 90137576

IUPAC2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol
SMILESCC(CO)C(CO)NCc1cccc(CO)c1O
InChIInChI=1S/C13H21NO4/c1-9(6-15)12(8-17)14-5-10-3-2-4-11(7-16)13(10)18/h2-4,9,12,14-18H,5-8H2,1H3
InChIKeyFOHYYYKMIKTPJU-UHFFFAOYSA-N
MW255.31 g/mol
LogP-0.04
Rot. Bonds7

About 2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol

2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol (PubChem CID 90137576) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol.

Molecular Properties

Compound Name2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol
PubChem CID90137576
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol
SMILESCC(CO)C(CO)NCc1cccc(CO)c1O
InChIInChI=1S/C13H21NO4/c1-9(6-15)12(8-17)14-5-10-3-2-4-11(7-16)13(10)18/h2-4,9,12,14-18H,5-8H2,1H3
InChIKeyFOHYYYKMIKTPJU-UHFFFAOYSA-N
XLogP-0.04
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol
CID 79254797
2-[(hydroxyamino)methyl]-6-(hydroxymethyl)phenol
CID 117276695
(2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid
CID 94213234
2-(naphthalen-1-ylmethylamino)propan-1-ol
CID 43499773
2-[[[(2S)-1-hydroxy-4-[2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]-3-methylbutan-2-yl]amino]methyl]phenol
CID 143782250
2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol
CID 115644875
2-(2-hydroxyethyl)-6-(hydroxymethyl)phenol
CID 117276602
(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 114987154
2-[(1-aminoethylamino)methyl]phenol
CID 67733562
2-fluoro-6-[(3-methylbutan-2-ylamino)methyl]phenol
CID 112606368
2-fluoro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103948796
2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103923220

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol?
The IUPAC name of 2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol (CID 90137576) is 2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol.
What is the SMILES notation for 2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol?
The canonical SMILES for 2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol is CC(CO)C(CO)NCc1cccc(CO)c1O.
What is the InChIKey of 2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol?
The InChIKey is FOHYYYKMIKTPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9(6-15)12(8-17)14-5-10-3-2-4-11(7-16)13(10)18/h2-4,9,12,14-18H,5-8H2,1H3.
What are the key properties of 2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol?
2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol has a molecular weight of 255.31 g/mol, XLogP of -0.04, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-(hydroxymethyl)phenyl]methylamino]-3-methylbutane-1,4-diol is sourced from PubChem (CID 90137576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).