1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine

C13H28N2O — CID 63727678

IUPAC1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
SMILESCN(CC1CCOCC1)CC(N)C(C)(C)C
InChIInChI=1S/C13H28N2O/c1-13(2,3)12(14)10-15(4)9-11-5-7-16-8-6-11/h11-12H,5-10,14H2,1-4H3
InChIKeyXAUOQYRBWIVQMV-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.72
Rot. Bonds4

About 1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine

1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine (PubChem CID 63727678) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
PubChem CID63727678
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
SMILESCN(CC1CCOCC1)CC(N)C(C)(C)C
InChIInChI=1S/C13H28N2O/c1-13(2,3)12(14)10-15(4)9-11-5-7-16-8-6-11/h11-12H,5-10,14H2,1-4H3
InChIKeyXAUOQYRBWIVQMV-UHFFFAOYSA-N
XLogP1.72
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-1-N,3-dimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
CID 114228516
(2S)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine
CID 103934675
1-N,3,3-trimethyl-1-N-(oxolan-2-ylmethyl)butane-1,2-diamine
CID 61431541
1-N,3-dimethyl-1-N-(oxan-4-ylmethyl)pentane-1,2-diamine
CID 63707559
3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butan-1-ol
CID 115252169
3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]butanenitrile
CID 115254595
1-N,5,5-trimethyl-1-N-(oxan-4-ylmethyl)hexane-1,3-diamine
CID 113497188
1-[methyl(oxan-4-ylmethyl)amino]butan-2-ol
CID 63713835
1-N-methyl-1-N-(oxolan-3-ylmethyl)propane-1,2-diamine
CID 63760483
N-(hydrazinylmethyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 115261041
methyl 2-methyl-3-[methyl(oxan-4-ylmethyl)amino]propanoate
CID 62386645
1-cyclopentyl-2-[methyl(oxan-4-ylmethyl)amino]ethanol
CID 104752909

Frequently Asked Questions

What is the IUPAC name of 1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine?
The IUPAC name of 1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine (CID 63727678) is 1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine.
What is the SMILES notation for 1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine?
The canonical SMILES for 1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine is CN(CC1CCOCC1)CC(N)C(C)(C)C.
What is the InChIKey of 1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine?
The InChIKey is XAUOQYRBWIVQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-13(2,3)12(14)10-15(4)9-11-5-7-16-8-6-11/h11-12H,5-10,14H2,1-4H3.
What are the key properties of 1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine?
1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine has a molecular weight of 228.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3,3-trimethyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine is sourced from PubChem (CID 63727678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).