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

C9H21NO4 — CID 107852406

IUPAC2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol
SMILESCC(C)(O)CCNC(CO)(CO)CO
InChIInChI=1S/C9H21NO4/c1-8(2,14)3-4-10-9(5-11,6-12)7-13/h10-14H,3-7H2,1-2H3
InChIKeyQWWGXBLWCGKWCQ-UHFFFAOYSA-N
MW207.27 g/mol
LogP-1.55
Rot. Bonds7

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

2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol (PubChem CID 107852406) has the molecular formula C9H21NO4 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol
PubChem CID107852406
Molecular FormulaC9H21NO4
Molecular Weight207.27 g/mol
Exact Mass207.15
IUPAC Name2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol
SMILESCC(C)(O)CCNC(CO)(CO)CO
InChIInChI=1S/C9H21NO4/c1-8(2,14)3-4-10-9(5-11,6-12)7-13/h10-14H,3-7H2,1-2H3
InChIKeyQWWGXBLWCGKWCQ-UHFFFAOYSA-N
XLogP-1.55
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-hydroxy-3-methylbutyl)amino]-2-methylpropane-1,2-diol
CID 79355887
2-(hydroxymethyl)-2-(5-hydroxypentylamino)propane-1,3-diol
CID 107852422
4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbutan-2-ol
CID 115679518
ethane;2-(hydroxymethyl)-2-(2-hydroxysulfanylethylamino)propane-1,3-diol
CID 163296526
2-dodecyl-2-(2-hydroxyethylamino)tetradecan-1-ol
CID 19798932
2-[2-(diethylamino)ethylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852678
2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol
CID 107852643
carbonic acid;2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 137364523
2-[(3-hydroxy-3-methylbutyl)amino]-2-methylpentanoic acid
CID 79355808
4-[(3-hydroxy-3-methylbutyl)amino]-3,3-dimethylbutan-1-ol
CID 106146641
N-(3-hydroxy-3-methylbutyl)methanesulfinamide
CID 130923888
ethane-1,2-diol;3-methylbutane-1,3-diol
CID 174420399

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol (CID 107852406) is 2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol is CC(C)(O)CCNC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol?
The InChIKey is QWWGXBLWCGKWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO4/c1-8(2,14)3-4-10-9(5-11,6-12)7-13/h10-14H,3-7H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol?
2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol has a molecular weight of 207.27 g/mol, XLogP of -1.55, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[(3-hydroxy-3-methylbutyl)amino]propane-1,3-diol is sourced from PubChem (CID 107852406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).