2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium chloride

C18H30ClNO2 — CID 26733

IUPAC2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium chloride
SMILESCCC(OCC[NH+](C(C)C)C(C)C)C(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C18H29NO2.ClH/c1-6-17(18(20)16-10-8-7-9-11-16)21-13-12-19(14(2)3)15(4)5;/h7-11,14-15,17H,6,12-13H2,1-5H3;1H
InChIKeyPDTNJULAMCAUDW-UHFFFAOYSA-N
MW327.90 g/mol
LogP-0.63
Rot. Bonds9

About 2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium chloride

2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium chloride (PubChem CID 26733) has the molecular formula C18H30ClNO2 and a molecular weight of 327.90 g/mol. Its IUPAC name is 2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium chloride.

Molecular Properties

Compound Name2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium chloride
PubChem CID26733
Molecular FormulaC18H30ClNO2
Molecular Weight327.90 g/mol
Exact Mass327.20
IUPAC Name2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium chloride
SMILESCCC(OCC[NH+](C(C)C)C(C)C)C(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C18H29NO2.ClH/c1-6-17(18(20)16-10-8-7-9-11-16)21-13-12-19(14(2)3)15(4)5;/h7-11,14-15,17H,6,12-13H2,1-5H3;1H
InChIKeyPDTNJULAMCAUDW-UHFFFAOYSA-N
XLogP-0.63
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Oxo-2-phenylethyl 2-(heptanoylamino)acetate
CID 651068
Propionylamino-acetic acid 2-oxo-2-phenyl-ethyl ester
CID 3101228
2-Oxo-2-phenylethyl 2-(acetylamino)acetate
CID 1619413
Butyrophenone, 3-amino-2-(2-(diisopropylamino)ethoxy)-, dihydrochloride
CID 52349
[2-(Tert-butylamino)-2-oxoethyl] 2-oxo-2-phenylacetate
CID 171356185
3-Amino-2-{2-[di(propan-2-yl)amino]ethoxy}-1-phenylbutan-1-one--hydrogen chloride (1/2)
CID 131884300
2-[2-[Di(propan-2-yl)amino]ethoxy]-1-phenylbutan-1-one;hydrochloride
CID 138397997
2-(2-Methoxy-3-propylamino-propoxy)-3-phenyl-propiophenon hydrochloride
CID 19010543
1-Butanone,1-[2-[2-[bis(1-methylethyl)amino]ethoxy]phenyl]-
CID 26734
3-(3-Fluorophenyl)-2-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-phenylpropan-1-one
CID 20246136
3-(4-Fluorophenyl)-2-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-phenylpropan-1-one
CID 20246295
3-(Tert-butylamino)-1-(3-fluorophenyl)-2-(2-hydroxypropoxy)butan-1-one
CID 21611373

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium chloride?
The IUPAC name of 2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium chloride (CID 26733) is 2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium chloride.
What is the SMILES notation for 2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium chloride?
The canonical SMILES for 2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium chloride is CCC(OCC[NH+](C(C)C)C(C)C)C(=O)c1ccccc1.[Cl-].
What is the InChIKey of 2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium chloride?
The InChIKey is PDTNJULAMCAUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2.ClH/c1-6-17(18(20)16-10-8-7-9-11-16)21-13-12-19(14(2)3)15(4)5;/h7-11,14-15,17H,6,12-13H2,1-5H3;1H.
What are the key properties of 2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium chloride?
2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium chloride has a molecular weight of 327.90 g/mol, XLogP of -0.63, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium chloride is sourced from PubChem (CID 26733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).