(2S)-N,N-diethyl-2,3-dihydroxypropan-1-amine oxide

C7H17NO3 — CID 139123683

IUPAC(2S)-N,N-diethyl-2,3-dihydroxypropan-1-amine oxide
SMILESCC[N+]([O-])(CC)C[C@H](O)CO
InChIInChI=1S/C7H17NO3/c1-3-8(11,4-2)5-7(10)6-9/h7,9-10H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyGOMLUUNDSRTIJI-ZETCQYMHSA-N
MW163.22 g/mol
LogP-0.31
Rot. Bonds5

About (2S)-N,N-diethyl-2,3-dihydroxypropan-1-amine oxide

(2S)-N,N-diethyl-2,3-dihydroxypropan-1-amine oxide (PubChem CID 139123683) has the molecular formula C7H17NO3 and a molecular weight of 163.22 g/mol. Its IUPAC name is (2S)-N,N-diethyl-2,3-dihydroxypropan-1-amine oxide.

Molecular Properties

Compound Name(2S)-N,N-diethyl-2,3-dihydroxypropan-1-amine oxide
PubChem CID139123683
Molecular FormulaC7H17NO3
Molecular Weight163.22 g/mol
Exact Mass163.12
IUPAC Name(2S)-N,N-diethyl-2,3-dihydroxypropan-1-amine oxide
SMILESCC[N+]([O-])(CC)C[C@H](O)CO
InChIInChI=1S/C7H17NO3/c1-3-8(11,4-2)5-7(10)6-9/h7,9-10H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyGOMLUUNDSRTIJI-ZETCQYMHSA-N
XLogP-0.31
TPSA63.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

CID 160843248
CID 160843248
ethanol;perchloric acid;propane-1,2,3-triol
CID 160891587
(2R)-3-(dodecanoylamino)-N,N-diethyl-2-hydroxypropan-1-amine oxide
CID 98397407
ethene;propane;propane-1,2,3-triol
CID 87089727
barium(2+);ethanol;propane-1,2,3-triol;dichloride
CID 174856715
butane-1,2-diol;methane
CID 158754649
butane-1,2-diol;hydrochloride
CID 141185193
methanethiol;propane-1,2,3-triol
CID 19920877
butane-1,2-diol;propane-1,1-diol
CID 87697932
2,3-dihydroxypropyl-ethyl-[2-(2-hydroxyethoxy)ethyl]-(2-hydroxyethyl)azanium chloride
CID 86709254
2,3-dihydroxypropyl-dimethyl-(propanoylamino)azanium
CID 177466837
propane-1,2,3-triol;tetrahydrochloride
CID 163704230

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-diethyl-2,3-dihydroxypropan-1-amine oxide?
The IUPAC name of (2S)-N,N-diethyl-2,3-dihydroxypropan-1-amine oxide (CID 139123683) is (2S)-N,N-diethyl-2,3-dihydroxypropan-1-amine oxide.
What is the SMILES notation for (2S)-N,N-diethyl-2,3-dihydroxypropan-1-amine oxide?
The canonical SMILES for (2S)-N,N-diethyl-2,3-dihydroxypropan-1-amine oxide is CC[N+]([O-])(CC)C[C@H](O)CO.
What is the InChIKey of (2S)-N,N-diethyl-2,3-dihydroxypropan-1-amine oxide?
The InChIKey is GOMLUUNDSRTIJI-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H17NO3/c1-3-8(11,4-2)5-7(10)6-9/h7,9-10H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-N,N-diethyl-2,3-dihydroxypropan-1-amine oxide?
(2S)-N,N-diethyl-2,3-dihydroxypropan-1-amine oxide has a molecular weight of 163.22 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-diethyl-2,3-dihydroxypropan-1-amine oxide is sourced from PubChem (CID 139123683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).