N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide

C9H18N2O2 — CID 87182014

IUPACN,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide
SMILESC=C(C)C(=O)NCCC[N+](C)(C)[O-]
InChIInChI=1S/C9H18N2O2/c1-8(2)9(12)10-6-5-7-11(3,4)13/h1,5-7H2,2-4H3,(H,10,12)
InChIKeyGOXLPGTYVYTZHW-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.64
Rot. Bonds5

About N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide

N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide (PubChem CID 87182014) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide.

Molecular Properties

Compound NameN,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide
PubChem CID87182014
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC NameN,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide
SMILESC=C(C)C(=O)NCCC[N+](C)(C)[O-]
InChIInChI=1S/C9H18N2O2/c1-8(2)9(12)10-6-5-7-11(3,4)13/h1,5-7H2,2-4H3,(H,10,12)
InChIKeyGOXLPGTYVYTZHW-UHFFFAOYSA-N
XLogP0.64
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;dichloride
CID 172822274
carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
N-(3-dimethylarsanylpropyl)-2-methylprop-2-enamide
CID 87191392
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
CID 87318996
12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide
CID 167613154
2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
CID 118856655
trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;hydroiodide
CID 118388931
8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583
N-(3-aminopropyl)-2-methylprop-2-enamide
CID 158225145
2-methyl-N-[3-[3-[3-(3-methylbuta-1,3-dien-2-ylamino)propylamino]buta-1,3-dien-2-ylamino]propyl]prop-2-enamide
CID 166886440
N-(3-bromopropyl)-2-methylprop-2-enamide
CID 86134938

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide?
The IUPAC name of N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide (CID 87182014) is N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide.
What is the SMILES notation for N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide?
The canonical SMILES for N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide is C=C(C)C(=O)NCCC[N+](C)(C)[O-].
What is the InChIKey of N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide?
The InChIKey is GOXLPGTYVYTZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-8(2)9(12)10-6-5-7-11(3,4)13/h1,5-7H2,2-4H3,(H,10,12).
What are the key properties of N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide?
N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide has a molecular weight of 186.25 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide is sourced from PubChem (CID 87182014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).