3-N-methyl-3-N-(5-oxaspiro[3.5]nonan-8-yl)butane-1,3-diamine

C13H26N2O — CID 79897906

IUPAC3-N-methyl-3-N-(5-oxaspiro[3.5]nonan-8-yl)butane-1,3-diamine
SMILESCC(CCN)N(C)C1CCOC2(CCC2)C1
InChIInChI=1S/C13H26N2O/c1-11(4-8-14)15(2)12-5-9-16-13(10-12)6-3-7-13/h11-12H,3-10,14H2,1-2H3
InChIKeyITNXWIGKBSDAND-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.76
Rot. Bonds4

About 3-N-methyl-3-N-(5-oxaspiro[3.5]nonan-8-yl)butane-1,3-diamine

3-N-methyl-3-N-(5-oxaspiro[3.5]nonan-8-yl)butane-1,3-diamine (PubChem CID 79897906) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-N-methyl-3-N-(5-oxaspiro[3.5]nonan-8-yl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-(5-oxaspiro[3.5]nonan-8-yl)butane-1,3-diamine
PubChem CID79897906
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name3-N-methyl-3-N-(5-oxaspiro[3.5]nonan-8-yl)butane-1,3-diamine
SMILESCC(CCN)N(C)C1CCOC2(CCC2)C1
InChIInChI=1S/C13H26N2O/c1-11(4-8-14)15(2)12-5-9-16-13(10-12)6-3-7-13/h11-12H,3-10,14H2,1-2H3
InChIKeyITNXWIGKBSDAND-UHFFFAOYSA-N
XLogP1.76
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(5-oxaspiro[3.5]nonan-8-yl)butane-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-(5-oxaspiro[3.5]nonan-8-yl)butane-1,3-diamine (CID 79897906) is 3-N-methyl-3-N-(5-oxaspiro[3.5]nonan-8-yl)butane-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-(5-oxaspiro[3.5]nonan-8-yl)butane-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-(5-oxaspiro[3.5]nonan-8-yl)butane-1,3-diamine is CC(CCN)N(C)C1CCOC2(CCC2)C1.
What is the InChIKey of 3-N-methyl-3-N-(5-oxaspiro[3.5]nonan-8-yl)butane-1,3-diamine?
The InChIKey is ITNXWIGKBSDAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-11(4-8-14)15(2)12-5-9-16-13(10-12)6-3-7-13/h11-12H,3-10,14H2,1-2H3.
What are the key properties of 3-N-methyl-3-N-(5-oxaspiro[3.5]nonan-8-yl)butane-1,3-diamine?
3-N-methyl-3-N-(5-oxaspiro[3.5]nonan-8-yl)butane-1,3-diamine has a molecular weight of 226.36 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-(5-oxaspiro[3.5]nonan-8-yl)butane-1,3-diamine is sourced from PubChem (CID 79897906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).