3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol

C9H21NO3 — CID 79355887

IUPAC3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol
SMILESCC(C)(O)CCNCC(C)(O)CO
InChIInChI=1S/C9H21NO3/c1-8(2,12)4-5-10-6-9(3,13)7-11/h10-13H,4-7H2,1-3H3
InChIKeyGJDZUZMQVGPURB-UHFFFAOYSA-N
MW191.27 g/mol
LogP-0.52
Rot. Bonds6

About 3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol

3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol (PubChem CID 79355887) has the molecular formula C9H21NO3 and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol
PubChem CID79355887
Molecular FormulaC9H21NO3
Molecular Weight191.27 g/mol
Exact Mass191.15
IUPAC Name3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol
SMILESCC(C)(O)CCNCC(C)(O)CO
InChIInChI=1S/C9H21NO3/c1-8(2,12)4-5-10-6-9(3,13)7-11/h10-13H,4-7H2,1-3H3
InChIKeyGJDZUZMQVGPURB-UHFFFAOYSA-N
XLogP-0.52
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methoxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol
CID 103033421
4-[(2,3-dihydroxy-2-methylpropyl)amino]-2,2-dimethylbutanenitrile
CID 66186694
4-[(3-hydroxy-3-methylbutyl)amino]-3,3-dimethylbutan-1-ol
CID 106146641
3-[2-(tert-butylamino)ethylamino]-2-methylpropane-1,2-diol
CID 107445809
2-methyl-3-(3-methylsulfanylpropylamino)propane-1,2-diol
CID 66169425
3-(2-cyclopropylethylamino)-2-methylpropane-1,2-diol
CID 66186922
3-[2-(2-hydroxyethoxy)ethylamino]-2-methylpropane-1,2-diol
CID 66186020
3-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-methylpropane-1,2-diol
CID 113426999
3-[(3-hydroxy-3-methylbutyl)amino]-2,2-dimethylpropanamide
CID 106276316
2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]butan-2-ol
CID 79551403
2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol
CID 107852406
2-methyl-3-[2-(3-methylbutoxy)ethylamino]propane-1,2-diol
CID 66187180

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol (CID 79355887) is 3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol is CC(C)(O)CCNCC(C)(O)CO.
What is the InChIKey of 3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol?
The InChIKey is GJDZUZMQVGPURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3/c1-8(2,12)4-5-10-6-9(3,13)7-11/h10-13H,4-7H2,1-3H3.
What are the key properties of 3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol?
3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol has a molecular weight of 191.27 g/mol, XLogP of -0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 79355887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).