3-[(4,5-diamino-2-methylpentan-2-yl)oxymethyl]-4-methoxy-2-methylbutan-2-ol

C13H30N2O3 — CID 166838904

IUPAC3-[(4,5-diamino-2-methylpentan-2-yl)oxymethyl]-4-methoxy-2-methylbutan-2-ol
SMILESCOCC(COC(C)(C)CC(N)CN)C(C)(C)O
InChIInChI=1S/C13H30N2O3/c1-12(2,6-11(15)7-14)18-9-10(8-17-5)13(3,4)16/h10-11,16H,6-9,14-15H2,1-5H3
InChIKeyVUIKIPQOSLSCCO-UHFFFAOYSA-N
MW262.39 g/mol
LogP0.49
Rot. Bonds9

About 3-[(4,5-diamino-2-methylpentan-2-yl)oxymethyl]-4-methoxy-2-methylbutan-2-ol

3-[(4,5-diamino-2-methylpentan-2-yl)oxymethyl]-4-methoxy-2-methylbutan-2-ol (PubChem CID 166838904) has the molecular formula C13H30N2O3 and a molecular weight of 262.39 g/mol. Its IUPAC name is 3-[(4,5-diamino-2-methylpentan-2-yl)oxymethyl]-4-methoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name3-[(4,5-diamino-2-methylpentan-2-yl)oxymethyl]-4-methoxy-2-methylbutan-2-ol
PubChem CID166838904
Molecular FormulaC13H30N2O3
Molecular Weight262.39 g/mol
Exact Mass262.23
IUPAC Name3-[(4,5-diamino-2-methylpentan-2-yl)oxymethyl]-4-methoxy-2-methylbutan-2-ol
SMILESCOCC(COC(C)(C)CC(N)CN)C(C)(C)O
InChIInChI=1S/C13H30N2O3/c1-12(2,6-11(15)7-14)18-9-10(8-17-5)13(3,4)16/h10-11,16H,6-9,14-15H2,1-5H3
InChIKeyVUIKIPQOSLSCCO-UHFFFAOYSA-N
XLogP0.49
TPSA90.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-diamino-2-methylpentan-2-yl)oxymethyl]-4-methoxy-2-methylbutan-2-ol?
The IUPAC name of 3-[(4,5-diamino-2-methylpentan-2-yl)oxymethyl]-4-methoxy-2-methylbutan-2-ol (CID 166838904) is 3-[(4,5-diamino-2-methylpentan-2-yl)oxymethyl]-4-methoxy-2-methylbutan-2-ol.
What is the SMILES notation for 3-[(4,5-diamino-2-methylpentan-2-yl)oxymethyl]-4-methoxy-2-methylbutan-2-ol?
The canonical SMILES for 3-[(4,5-diamino-2-methylpentan-2-yl)oxymethyl]-4-methoxy-2-methylbutan-2-ol is COCC(COC(C)(C)CC(N)CN)C(C)(C)O.
What is the InChIKey of 3-[(4,5-diamino-2-methylpentan-2-yl)oxymethyl]-4-methoxy-2-methylbutan-2-ol?
The InChIKey is VUIKIPQOSLSCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O3/c1-12(2,6-11(15)7-14)18-9-10(8-17-5)13(3,4)16/h10-11,16H,6-9,14-15H2,1-5H3.
What are the key properties of 3-[(4,5-diamino-2-methylpentan-2-yl)oxymethyl]-4-methoxy-2-methylbutan-2-ol?
3-[(4,5-diamino-2-methylpentan-2-yl)oxymethyl]-4-methoxy-2-methylbutan-2-ol has a molecular weight of 262.39 g/mol, XLogP of 0.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-diamino-2-methylpentan-2-yl)oxymethyl]-4-methoxy-2-methylbutan-2-ol is sourced from PubChem (CID 166838904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).