3-N-butyl-1-N-methylpentane-1,3-diamine oxide

C10H24N2O2 — CID 146917542

IUPAC3-N-butyl-1-N-methylpentane-1,3-diamine oxide
SMILESCCCC[NH+]([O-])C(CC)CC[NH+](C)[O-]
InChIInChI=1S/C10H24N2O2/c1-4-6-8-12(14)10(5-2)7-9-11(3)13/h10-12H,4-9H2,1-3H3
InChIKeyACNIYHAZCMOJKW-UHFFFAOYSA-N
MW204.31 g/mol
LogP-0.65
Rot. Bonds8

About 3-N-butyl-1-N-methylpentane-1,3-diamine oxide

3-N-butyl-1-N-methylpentane-1,3-diamine oxide (PubChem CID 146917542) has the molecular formula C10H24N2O2 and a molecular weight of 204.31 g/mol. Its IUPAC name is 3-N-butyl-1-N-methylpentane-1,3-diamine oxide.

Molecular Properties

Compound Name3-N-butyl-1-N-methylpentane-1,3-diamine oxide
PubChem CID146917542
Molecular FormulaC10H24N2O2
Molecular Weight204.31 g/mol
Exact Mass204.18
IUPAC Name3-N-butyl-1-N-methylpentane-1,3-diamine oxide
SMILESCCCC[NH+]([O-])C(CC)CC[NH+](C)[O-]
InChIInChI=1S/C10H24N2O2/c1-4-6-8-12(14)10(5-2)7-9-11(3)13/h10-12H,4-9H2,1-3H3
InChIKeyACNIYHAZCMOJKW-UHFFFAOYSA-N
XLogP-0.65
TPSA55.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methylbutan-1-amine oxide
CID 163978992
3,3-dihexoxy-N-methylpropan-1-amine oxide
CID 139977274
(3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide
CID 163952866
N-methylnonacosan-12-amine oxide
CID 122611091
N-methylheptacosan-12-amine oxide
CID 122611820
icosan-3-yl(dimethyl)azanium chloride
CID 87849706
tributyl(methyl)phosphanium iodate
CID 158924304
tris(tris(decan-3-yl)azanium);phosphate
CID 23469336
tetrakis(nonan-5-olate);tin(4+)
CID 160574109
N-(methylamino)propan-1-amine oxide
CID 163685816
N-dodecyldodecan-1-amine oxide
CID 22112105
potassium heptan-3-olate
CID 140992163

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-1-N-methylpentane-1,3-diamine oxide?
The IUPAC name of 3-N-butyl-1-N-methylpentane-1,3-diamine oxide (CID 146917542) is 3-N-butyl-1-N-methylpentane-1,3-diamine oxide.
What is the SMILES notation for 3-N-butyl-1-N-methylpentane-1,3-diamine oxide?
The canonical SMILES for 3-N-butyl-1-N-methylpentane-1,3-diamine oxide is CCCC[NH+]([O-])C(CC)CC[NH+](C)[O-].
What is the InChIKey of 3-N-butyl-1-N-methylpentane-1,3-diamine oxide?
The InChIKey is ACNIYHAZCMOJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N2O2/c1-4-6-8-12(14)10(5-2)7-9-11(3)13/h10-12H,4-9H2,1-3H3.
What are the key properties of 3-N-butyl-1-N-methylpentane-1,3-diamine oxide?
3-N-butyl-1-N-methylpentane-1,3-diamine oxide has a molecular weight of 204.31 g/mol, XLogP of -0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-1-N-methylpentane-1,3-diamine oxide is sourced from PubChem (CID 146917542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).