2-(tert-butylamino)-2-(hydroxymethyl)butane-1,4-diol

C9H21NO3 — CID 138715613

IUPAC2-(tert-butylamino)-2-(hydroxymethyl)butane-1,4-diol
SMILESCC(C)(C)NC(CO)(CO)CCO
InChIInChI=1S/C9H21NO3/c1-8(2,3)10-9(6-12,7-13)4-5-11/h10-13H,4-7H2,1-3H3
InChIKeyMBWFSZHFFIHUHH-UHFFFAOYSA-N
MW191.27 g/mol
LogP-0.52
Rot. Bonds5

About 2-(tert-butylamino)-2-(hydroxymethyl)butane-1,4-diol

2-(tert-butylamino)-2-(hydroxymethyl)butane-1,4-diol (PubChem CID 138715613) has the molecular formula C9H21NO3 and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-(tert-butylamino)-2-(hydroxymethyl)butane-1,4-diol.

Molecular Properties

Compound Name2-(tert-butylamino)-2-(hydroxymethyl)butane-1,4-diol
PubChem CID138715613
Molecular FormulaC9H21NO3
Molecular Weight191.27 g/mol
Exact Mass191.15
IUPAC Name2-(tert-butylamino)-2-(hydroxymethyl)butane-1,4-diol
SMILESCC(C)(C)NC(CO)(CO)CCO
InChIInChI=1S/C9H21NO3/c1-8(2,3)10-9(6-12,7-13)4-5-11/h10-13H,4-7H2,1-3H3
InChIKeyMBWFSZHFFIHUHH-UHFFFAOYSA-N
XLogP-0.52
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
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

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Related Compounds

2-(tert-butylamino)-2-methylpropane-1,3-diol
CID 58959508
2-(tert-butylamino)propane-1,2,3-triol
CID 166024748
3-ethyl-3-(methylamino)pentan-1-ol
CID 65235166
2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol
CID 175377190
4-amino-2,2-dimethylbutan-1-ol
CID 55253832
3,3-dimethylbutan-1-ol;ethane
CID 155708762
2-[[2-(tert-butylamino)-2-methylpropyl]amino]-2-methylpropan-1-ol
CID 58721712
2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol
CID 107852406
2-methyl-2-propan-2-ylbutane-1,4-diol
CID 54159486
(2S)-2-ethyl-2-methylbutane-1,4-diol
CID 89138945
3-methyl-3-methylbutan-1-ol
CID 23523624
ethane-1,2-diol;3-methylbutane-1,3-diol
CID 174420399

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-2-(hydroxymethyl)butane-1,4-diol?
The IUPAC name of 2-(tert-butylamino)-2-(hydroxymethyl)butane-1,4-diol (CID 138715613) is 2-(tert-butylamino)-2-(hydroxymethyl)butane-1,4-diol.
What is the SMILES notation for 2-(tert-butylamino)-2-(hydroxymethyl)butane-1,4-diol?
The canonical SMILES for 2-(tert-butylamino)-2-(hydroxymethyl)butane-1,4-diol is CC(C)(C)NC(CO)(CO)CCO.
What is the InChIKey of 2-(tert-butylamino)-2-(hydroxymethyl)butane-1,4-diol?
The InChIKey is MBWFSZHFFIHUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3/c1-8(2,3)10-9(6-12,7-13)4-5-11/h10-13H,4-7H2,1-3H3.
What are the key properties of 2-(tert-butylamino)-2-(hydroxymethyl)butane-1,4-diol?
2-(tert-butylamino)-2-(hydroxymethyl)butane-1,4-diol has a molecular weight of 191.27 g/mol, XLogP of -0.52, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-2-(hydroxymethyl)butane-1,4-diol is sourced from PubChem (CID 138715613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).