N-[(2,2-dimethyloxan-4-yl)methyl]-N',N'-dimethylpropane-1,3-diamine

C13H28N2O — CID 3747194

IUPACN-[(2,2-dimethyloxan-4-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCC1CCOC(C)(C)C1
InChIInChI=1S/C13H28N2O/c1-13(2)10-12(6-9-16-13)11-14-7-5-8-15(3)4/h12,14H,5-11H2,1-4H3
InChIKeySLEPVAIBAAAITG-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.73
Rot. Bonds6

About N-[(2,2-dimethyloxan-4-yl)methyl]-N',N'-dimethylpropane-1,3-diamine

N-[(2,2-dimethyloxan-4-yl)methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 3747194) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is N-[(2,2-dimethyloxan-4-yl)methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(2,2-dimethyloxan-4-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID3747194
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC NameN-[(2,2-dimethyloxan-4-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCC1CCOC(C)(C)C1
InChIInChI=1S/C13H28N2O/c1-13(2)10-12(6-9-16-13)11-14-7-5-8-15(3)4/h12,14H,5-11H2,1-4H3
InChIKeySLEPVAIBAAAITG-UHFFFAOYSA-N
XLogP1.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyloxan-4-yl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[(2,2-dimethyloxan-4-yl)methyl]-N',N'-dimethylpropane-1,3-diamine (CID 3747194) is N-[(2,2-dimethyloxan-4-yl)methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[(2,2-dimethyloxan-4-yl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[(2,2-dimethyloxan-4-yl)methyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCC1CCOC(C)(C)C1.
What is the InChIKey of N-[(2,2-dimethyloxan-4-yl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is SLEPVAIBAAAITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-13(2)10-12(6-9-16-13)11-14-7-5-8-15(3)4/h12,14H,5-11H2,1-4H3.
What are the key properties of N-[(2,2-dimethyloxan-4-yl)methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[(2,2-dimethyloxan-4-yl)methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 228.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyloxan-4-yl)methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 3747194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).