triethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium bromide

C17H29BrN2O2 — CID 10547330

IUPACtriethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium bromide
SMILESCC[N+](CC)(CC)CC(O)CO/N=C(\C)c1ccccc1.[Br-]
InChIInChI=1S/C17H29N2O2.BrH/c1-5-19(6-2,7-3)13-17(20)14-21-18-15(4)16-11-9-8-10-12-16;/h8-12,17,20H,5-7,13-14H2,1-4H3;1H/q+1;/p-1/b18-15+;
InChIKeyZFVWJJORTHHPKI-FLNCGGNMSA-M
MW373.34 g/mol
LogP-0.33
Rot. Bonds9

About triethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium bromide

triethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium bromide (PubChem CID 10547330) has the molecular formula C17H29BrN2O2 and a molecular weight of 373.34 g/mol. Its IUPAC name is triethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium bromide.

Molecular Properties

Compound Nametriethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium bromide
PubChem CID10547330
Molecular FormulaC17H29BrN2O2
Molecular Weight373.34 g/mol
Exact Mass372.14
IUPAC Nametriethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium bromide
SMILESCC[N+](CC)(CC)CC(O)CO/N=C(\C)c1ccccc1.[Br-]
InChIInChI=1S/C17H29N2O2.BrH/c1-5-19(6-2,7-3)13-17(20)14-21-18-15(4)16-11-9-8-10-12-16;/h8-12,17,20H,5-7,13-14H2,1-4H3;1H/q+1;/p-1/b18-15+;
InChIKeyZFVWJJORTHHPKI-FLNCGGNMSA-M
XLogP-0.33
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

triethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium
CID 10547331
(E)-N-(2,2-dimethylpropoxy)-1-phenylethanimine
CID 88980385
1-phenyl-N-(2,2,2-trifluoroethoxy)ethanimine
CID 173208454
(E)-1-phenyl-N-prop-2-ynoxyethanimine
CID 6113693
N-ethyl-2-[(E)-1-phenylethylideneamino]oxyethanamine
CID 10242092
N,N-diethyl-2-[(E)-1-phenylethylideneamino]oxyethanamine;hydrochloride
CID 117067867
4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione
CID 10563514
(Z)-N-phenoxy-1-phenylethanimine
CID 42624945
triethyl(2-hydroxypropyl)azanium;benzoate;hydrochloride
CID 20833865
(E)-1-phenyl-N-[(1S)-1-phenylbutoxy]ethanimine
CID 10849449
(E)-N-ethoxy-1-(3-propan-2-ylphenyl)ethanimine
CID 23568826
(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]oxypropan-2-ol
CID 90679595

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium bromide?
The IUPAC name of triethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium bromide (CID 10547330) is triethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium bromide.
What is the SMILES notation for triethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium bromide?
The canonical SMILES for triethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium bromide is CC[N+](CC)(CC)CC(O)CO/N=C(\C)c1ccccc1.[Br-].
What is the InChIKey of triethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium bromide?
The InChIKey is ZFVWJJORTHHPKI-FLNCGGNMSA-M. The full InChI is InChI=1S/C17H29N2O2.BrH/c1-5-19(6-2,7-3)13-17(20)14-21-18-15(4)16-11-9-8-10-12-16;/h8-12,17,20H,5-7,13-14H2,1-4H3;1H/q+1;/p-1/b18-15+;.
What are the key properties of triethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium bromide?
triethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium bromide has a molecular weight of 373.34 g/mol, XLogP of -0.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium bromide is sourced from PubChem (CID 10547330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).