1,2-diamino-2-methylpropane-1,3-diol

C4H12N2O2 — CID 57020880

IUPAC1,2-diamino-2-methylpropane-1,3-diol
SMILESCC(N)(CO)C(N)O
InChIInChI=1S/C4H12N2O2/c1-4(6,2-7)3(5)8/h3,7-8H,2,5-6H2,1H3
InChIKeyQIXNEOIGHFVBSB-UHFFFAOYSA-N
MW120.15 g/mol
LogP-2.03
Rot. Bonds2

About 1,2-diamino-2-methylpropane-1,3-diol

1,2-diamino-2-methylpropane-1,3-diol (PubChem CID 57020880) has the molecular formula C4H12N2O2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 1,2-diamino-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name1,2-diamino-2-methylpropane-1,3-diol
PubChem CID57020880
Molecular FormulaC4H12N2O2
Molecular Weight120.15 g/mol
Exact Mass120.09
IUPAC Name1,2-diamino-2-methylpropane-1,3-diol
SMILESCC(N)(CO)C(N)O
InChIInChI=1S/C4H12N2O2/c1-4(6,2-7)3(5)8/h3,7-8H,2,5-6H2,1H3
InChIKeyQIXNEOIGHFVBSB-UHFFFAOYSA-N
XLogP-2.03
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Amino-2-(aminomethyl)propane-1,3-diol
CID 445365
1,1,2-Triamino-2-(hydroxymethyl)propane-1,3-diol
CID 17938195
2-Amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol
CID 19016942
2-Amino-2-(hydroxymethyl)propane-1,3-diol;ethane-1,2-diamine
CID 22118202
1,2-Diamino-2-methylpropan-1-ol;dichloroplatinum
CID 22167165
1,2-Diamino-2-methylpropan-1-ol
CID 22167166
2-Amino-2-(hydroxymethyl)propane-1,3-diol;methanamine
CID 22256063
2,3-Diamino-2-methylpropan-1-ol
CID 22320975
2,3-Diamino-3-methylbutan-1-ol
CID 23179903
4-Amino-4-methyl-1,2-oxazolidin-3-ol
CID 54039189
2-Amino-2-(aminomethyl)butane-1,3-diol
CID 57006858
2,3-Diaminobutane-1,3-diol
CID 57089620

Frequently Asked Questions

What is the IUPAC name of 1,2-diamino-2-methylpropane-1,3-diol?
The IUPAC name of 1,2-diamino-2-methylpropane-1,3-diol (CID 57020880) is 1,2-diamino-2-methylpropane-1,3-diol.
What is the SMILES notation for 1,2-diamino-2-methylpropane-1,3-diol?
The canonical SMILES for 1,2-diamino-2-methylpropane-1,3-diol is CC(N)(CO)C(N)O.
What is the InChIKey of 1,2-diamino-2-methylpropane-1,3-diol?
The InChIKey is QIXNEOIGHFVBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O2/c1-4(6,2-7)3(5)8/h3,7-8H,2,5-6H2,1H3.
What are the key properties of 1,2-diamino-2-methylpropane-1,3-diol?
1,2-diamino-2-methylpropane-1,3-diol has a molecular weight of 120.15 g/mol, XLogP of -2.03, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diamino-2-methylpropane-1,3-diol is sourced from PubChem (CID 57020880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).