3,3-dihexoxy-N-methylpropan-1-amine oxide

C16H35NO3 — CID 139977274

IUPAC3,3-dihexoxy-N-methylpropan-1-amine oxide
SMILESCCCCCCOC(CC[NH+](C)[O-])OCCCCCC
InChIInChI=1S/C16H35NO3/c1-4-6-8-10-14-19-16(12-13-17(3)18)20-15-11-9-7-5-2/h16-17H,4-15H2,1-3H3
InChIKeyWWZPEHNCCLUVHU-UHFFFAOYSA-N
MW289.46 g/mol
LogP2.91
Rot. Bonds15

About 3,3-dihexoxy-N-methylpropan-1-amine oxide

3,3-dihexoxy-N-methylpropan-1-amine oxide (PubChem CID 139977274) has the molecular formula C16H35NO3 and a molecular weight of 289.46 g/mol. Its IUPAC name is 3,3-dihexoxy-N-methylpropan-1-amine oxide.

Molecular Properties

Compound Name3,3-dihexoxy-N-methylpropan-1-amine oxide
PubChem CID139977274
Molecular FormulaC16H35NO3
Molecular Weight289.46 g/mol
Exact Mass289.26
IUPAC Name3,3-dihexoxy-N-methylpropan-1-amine oxide
SMILESCCCCCCOC(CC[NH+](C)[O-])OCCCCCC
InChIInChI=1S/C16H35NO3/c1-4-6-8-10-14-19-16(12-13-17(3)18)20-15-11-9-7-5-2/h16-17H,4-15H2,1-3H3
InChIKeyWWZPEHNCCLUVHU-UHFFFAOYSA-N
XLogP2.91
TPSA45.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-dibutoxyoctane
CID 54557001
1-(4-methyl-1-nonoxypentoxy)nonane
CID 168756191
4,4-di(tetradecoxy)butan-1-amine
CID 87630255
6-methyl-1,1-dioctoxyheptane
CID 171428766
4,4-dioctadecoxybutan-1-amine
CID 87498240
1,1,4,4-tetrabutoxybutane
CID 139887225
1-(7-bromo-1-octoxyheptoxy)octane
CID 146464261
1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane
CID 175225222
1-(6-chloro-1-heptoxyhexoxy)heptane
CID 165175032
10-bromo-1,1-di(nonoxy)decane
CID 146509943
1,5-dibutoxy-1-[5-[5-(1,5-dibutoxypentoxy)pentoxy]pentoxy]pentane
CID 175168734
5,5-dioctoxypent-1-en-2-ol
CID 169237184

Frequently Asked Questions

What is the IUPAC name of 3,3-dihexoxy-N-methylpropan-1-amine oxide?
The IUPAC name of 3,3-dihexoxy-N-methylpropan-1-amine oxide (CID 139977274) is 3,3-dihexoxy-N-methylpropan-1-amine oxide.
What is the SMILES notation for 3,3-dihexoxy-N-methylpropan-1-amine oxide?
The canonical SMILES for 3,3-dihexoxy-N-methylpropan-1-amine oxide is CCCCCCOC(CC[NH+](C)[O-])OCCCCCC.
What is the InChIKey of 3,3-dihexoxy-N-methylpropan-1-amine oxide?
The InChIKey is WWZPEHNCCLUVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO3/c1-4-6-8-10-14-19-16(12-13-17(3)18)20-15-11-9-7-5-2/h16-17H,4-15H2,1-3H3.
What are the key properties of 3,3-dihexoxy-N-methylpropan-1-amine oxide?
3,3-dihexoxy-N-methylpropan-1-amine oxide has a molecular weight of 289.46 g/mol, XLogP of 2.91, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihexoxy-N-methylpropan-1-amine oxide is sourced from PubChem (CID 139977274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).