N,N-diethylbut-1-en-2-amine oxide

C8H17NO — CID 174299864

IUPACN,N-diethylbut-1-en-2-amine oxide
SMILESC=C(CC)[N+]([O-])(CC)CC
InChIInChI=1S/C8H17NO/c1-5-8(4)9(10,6-2)7-3/h4-7H2,1-3H3
InChIKeyVMAKRLFZZUUPPC-UHFFFAOYSA-N
MW143.23 g/mol
LogP2.26
Rot. Bonds4

About N,N-diethylbut-1-en-2-amine oxide

N,N-diethylbut-1-en-2-amine oxide (PubChem CID 174299864) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is N,N-diethylbut-1-en-2-amine oxide.

Molecular Properties

Compound NameN,N-diethylbut-1-en-2-amine oxide
PubChem CID174299864
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC NameN,N-diethylbut-1-en-2-amine oxide
SMILESC=C(CC)[N+]([O-])(CC)CC
InChIInChI=1S/C8H17NO/c1-5-8(4)9(10,6-2)7-3/h4-7H2,1-3H3
InChIKeyVMAKRLFZZUUPPC-UHFFFAOYSA-N
XLogP2.26
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-dithiocarboxy-N-ethylethanamine oxide
CID 138115734
1-ethylsulfanylethenolate
CID 101161982
4-carboxy-N,N-diethylpent-4-en-1-amine oxide
CID 54350790
perchloric acid;triethyl(methyl)azanium
CID 87764447
methane;bis(2-methylbut-1-ene)
CID 160529780
3-methylidenepentane;hydrate
CID 162329688
N,N-dimethylethanamine oxide;hydrochloride
CID 42639630
2-iodobut-1-ene
CID 14042947
but-1-en-2-yl thiohypochlorite
CID 174428914
N,N-dimethylbut-1-en-2-amine;ethane
CID 177158434
N-hydroxybut-1-en-2-amine oxide
CID 163830558
N,N,N',N'-tetraethylethane-1,2-diamine oxide
CID 20535654

Frequently Asked Questions

What is the IUPAC name of N,N-diethylbut-1-en-2-amine oxide?
The IUPAC name of N,N-diethylbut-1-en-2-amine oxide (CID 174299864) is N,N-diethylbut-1-en-2-amine oxide.
What is the SMILES notation for N,N-diethylbut-1-en-2-amine oxide?
The canonical SMILES for N,N-diethylbut-1-en-2-amine oxide is C=C(CC)[N+]([O-])(CC)CC.
What is the InChIKey of N,N-diethylbut-1-en-2-amine oxide?
The InChIKey is VMAKRLFZZUUPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO/c1-5-8(4)9(10,6-2)7-3/h4-7H2,1-3H3.
What are the key properties of N,N-diethylbut-1-en-2-amine oxide?
N,N-diethylbut-1-en-2-amine oxide has a molecular weight of 143.23 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylbut-1-en-2-amine oxide is sourced from PubChem (CID 174299864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).