3,4-diamino-3-(2-hydroxyethyl)-4-methylhexane-1,6-diol

C9H22N2O3 — CID 54177072

IUPAC3,4-diamino-3-(2-hydroxyethyl)-4-methylhexane-1,6-diol
SMILESCC(N)(CCO)C(N)(CCO)CCO
InChIInChI=1S/C9H22N2O3/c1-8(10,2-5-12)9(11,3-6-13)4-7-14/h12-14H,2-7,10-11H2,1H3
InChIKeyOZDFAHNKNPHFKT-UHFFFAOYSA-N
MW206.29 g/mol
LogP-1.45
Rot. Bonds7

About 3,4-diamino-3-(2-hydroxyethyl)-4-methylhexane-1,6-diol

3,4-diamino-3-(2-hydroxyethyl)-4-methylhexane-1,6-diol (PubChem CID 54177072) has the molecular formula C9H22N2O3 and a molecular weight of 206.29 g/mol. Its IUPAC name is 3,4-diamino-3-(2-hydroxyethyl)-4-methylhexane-1,6-diol.

Molecular Properties

Compound Name3,4-diamino-3-(2-hydroxyethyl)-4-methylhexane-1,6-diol
PubChem CID54177072
Molecular FormulaC9H22N2O3
Molecular Weight206.29 g/mol
Exact Mass206.16
IUPAC Name3,4-diamino-3-(2-hydroxyethyl)-4-methylhexane-1,6-diol
SMILESCC(N)(CCO)C(N)(CCO)CCO
InChIInChI=1S/C9H22N2O3/c1-8(10,2-5-12)9(11,3-6-13)4-7-14/h12-14H,2-7,10-11H2,1H3
InChIKeyOZDFAHNKNPHFKT-UHFFFAOYSA-N
XLogP-1.45
TPSA112.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 5-1.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-3-(2-hydroxyethyl)-4-methylhexane-1,6-diol?
The IUPAC name of 3,4-diamino-3-(2-hydroxyethyl)-4-methylhexane-1,6-diol (CID 54177072) is 3,4-diamino-3-(2-hydroxyethyl)-4-methylhexane-1,6-diol.
What is the SMILES notation for 3,4-diamino-3-(2-hydroxyethyl)-4-methylhexane-1,6-diol?
The canonical SMILES for 3,4-diamino-3-(2-hydroxyethyl)-4-methylhexane-1,6-diol is CC(N)(CCO)C(N)(CCO)CCO.
What is the InChIKey of 3,4-diamino-3-(2-hydroxyethyl)-4-methylhexane-1,6-diol?
The InChIKey is OZDFAHNKNPHFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O3/c1-8(10,2-5-12)9(11,3-6-13)4-7-14/h12-14H,2-7,10-11H2,1H3.
What are the key properties of 3,4-diamino-3-(2-hydroxyethyl)-4-methylhexane-1,6-diol?
3,4-diamino-3-(2-hydroxyethyl)-4-methylhexane-1,6-diol has a molecular weight of 206.29 g/mol, XLogP of -1.45, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-3-(2-hydroxyethyl)-4-methylhexane-1,6-diol is sourced from PubChem (CID 54177072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).