3-N-methyl-1-N-(2-methylpropyl)-3-N-(oxan-3-ylmethyl)butane-1,3-diamine

C15H32N2O — CID 63708130

IUPAC3-N-methyl-1-N-(2-methylpropyl)-3-N-(oxan-3-ylmethyl)butane-1,3-diamine
SMILESCC(C)CNCCC(C)N(C)CC1CCCOC1
InChIInChI=1S/C15H32N2O/c1-13(2)10-16-8-7-14(3)17(4)11-15-6-5-9-18-12-15/h13-16H,5-12H2,1-4H3
InChIKeyZLOWDTHXLCDEMW-UHFFFAOYSA-N
MW256.43 g/mol
LogP2.37
Rot. Bonds8

About 3-N-methyl-1-N-(2-methylpropyl)-3-N-(oxan-3-ylmethyl)butane-1,3-diamine

3-N-methyl-1-N-(2-methylpropyl)-3-N-(oxan-3-ylmethyl)butane-1,3-diamine (PubChem CID 63708130) has the molecular formula C15H32N2O and a molecular weight of 256.43 g/mol. Its IUPAC name is 3-N-methyl-1-N-(2-methylpropyl)-3-N-(oxan-3-ylmethyl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-1-N-(2-methylpropyl)-3-N-(oxan-3-ylmethyl)butane-1,3-diamine
PubChem CID63708130
Molecular FormulaC15H32N2O
Molecular Weight256.43 g/mol
Exact Mass256.25
IUPAC Name3-N-methyl-1-N-(2-methylpropyl)-3-N-(oxan-3-ylmethyl)butane-1,3-diamine
SMILESCC(C)CNCCC(C)N(C)CC1CCCOC1
InChIInChI=1S/C15H32N2O/c1-13(2)10-16-8-7-14(3)17(4)11-15-6-5-9-18-12-15/h13-16H,5-12H2,1-4H3
InChIKeyZLOWDTHXLCDEMW-UHFFFAOYSA-N
XLogP2.37
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 52.37
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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Related Compounds

4-N-methyl-4-N-(oxan-3-ylmethyl)-1-N-propylpentane-1,4-diamine
CID 55225870
2-N-methyl-2-N-(oxan-3-ylmethyl)-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 63705999
2-N-ethyl-3-N-methyl-3-N-(oxan-3-ylmethyl)butane-2,3-diamine
CID 63727178
methyl 3-[methyl(oxan-3-ylmethyl)amino]butanoate
CID 63713446
2-N-(cyclopentylmethyl)-2-N-methyl-1-N-(2-methylpropyl)propane-1,2-diamine
CID 63655708
3-[methyl(oxan-3-ylmethyl)amino]butanehydrazide
CID 63706863
2-methyl-N-[[5-[[methyl(oxan-3-ylmethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine
CID 63706148
2-N-methyl-2-N-(oxan-3-ylmethyl)butane-1,2-diamine
CID 63725583
N-ethyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 63727001
N,N-dimethyl-1-[(3R)-oxan-3-yl]methanamine
CID 175701227
3-[methyl(oxan-3-ylmethyl)amino]butanimidamide
CID 63712398
2-methyl-4-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)pentanoic acid
CID 64705224

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-1-N-(2-methylpropyl)-3-N-(oxan-3-ylmethyl)butane-1,3-diamine?
The IUPAC name of 3-N-methyl-1-N-(2-methylpropyl)-3-N-(oxan-3-ylmethyl)butane-1,3-diamine (CID 63708130) is 3-N-methyl-1-N-(2-methylpropyl)-3-N-(oxan-3-ylmethyl)butane-1,3-diamine.
What is the SMILES notation for 3-N-methyl-1-N-(2-methylpropyl)-3-N-(oxan-3-ylmethyl)butane-1,3-diamine?
The canonical SMILES for 3-N-methyl-1-N-(2-methylpropyl)-3-N-(oxan-3-ylmethyl)butane-1,3-diamine is CC(C)CNCCC(C)N(C)CC1CCCOC1.
What is the InChIKey of 3-N-methyl-1-N-(2-methylpropyl)-3-N-(oxan-3-ylmethyl)butane-1,3-diamine?
The InChIKey is ZLOWDTHXLCDEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O/c1-13(2)10-16-8-7-14(3)17(4)11-15-6-5-9-18-12-15/h13-16H,5-12H2,1-4H3.
What are the key properties of 3-N-methyl-1-N-(2-methylpropyl)-3-N-(oxan-3-ylmethyl)butane-1,3-diamine?
3-N-methyl-1-N-(2-methylpropyl)-3-N-(oxan-3-ylmethyl)butane-1,3-diamine has a molecular weight of 256.43 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-1-N-(2-methylpropyl)-3-N-(oxan-3-ylmethyl)butane-1,3-diamine is sourced from PubChem (CID 63708130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).