diethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride

C18H30ClNO2 — CID 44657526

IUPACdiethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride
SMILESCC[NH+](CC)CCC(=O)c1ccc(OCCC(C)C)cc1.[Cl-]
InChIInChI=1S/C18H29NO2.ClH/c1-5-19(6-2)13-11-18(20)16-7-9-17(10-8-16)21-14-12-15(3)4;/h7-10,15H,5-6,11-14H2,1-4H3;1H
InChIKeyUODDSMXVRWNJPZ-UHFFFAOYSA-N
MW327.90 g/mol
LogP-0.39
Rot. Bonds10

About diethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride

diethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride (PubChem CID 44657526) has the molecular formula C18H30ClNO2 and a molecular weight of 327.90 g/mol. Its IUPAC name is diethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride
PubChem CID44657526
Molecular FormulaC18H30ClNO2
Molecular Weight327.90 g/mol
Exact Mass327.20
IUPAC Namediethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride
SMILESCC[NH+](CC)CCC(=O)c1ccc(OCCC(C)C)cc1.[Cl-]
InChIInChI=1S/C18H29NO2.ClH/c1-5-19(6-2)13-11-18(20)16-7-9-17(10-8-16)21-14-12-15(3)4;/h7-10,15H,5-6,11-14H2,1-4H3;1H
InChIKeyUODDSMXVRWNJPZ-UHFFFAOYSA-N
XLogP-0.39
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium
CID 5124276
1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methylpentan-1-one
CID 138635015
3-methylbutyl 2-(4-propanoylphenoxy)acetate
CID 86914486
4-[2-(diethylazaniumyl)ethoxy]benzoate
CID 42311415
4-butoxy-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 4936465
N-butan-2-yl-4-(3-methylbutoxy)benzamide
CID 17137403
N'-butanoyl-4-(3-methylbutoxy)benzohydrazide
CID 4927928
4-amino-1-(4-ethoxyphenyl)pentan-1-one
CID 116571550
N-(1-aminopropan-2-yl)-N-methyl-4-(3-methylbutoxy)benzamide
CID 119583468
diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride
CID 30179
4-(4-methylpentoxy)benzoic acid
CID 22645282
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride?
The IUPAC name of diethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride (CID 44657526) is diethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride.
What is the SMILES notation for diethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride?
The canonical SMILES for diethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride is CC[NH+](CC)CCC(=O)c1ccc(OCCC(C)C)cc1.[Cl-].
What is the InChIKey of diethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride?
The InChIKey is UODDSMXVRWNJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2.ClH/c1-5-19(6-2)13-11-18(20)16-7-9-17(10-8-16)21-14-12-15(3)4;/h7-10,15H,5-6,11-14H2,1-4H3;1H.
What are the key properties of diethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride?
diethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride has a molecular weight of 327.90 g/mol, XLogP of -0.39, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride is sourced from PubChem (CID 44657526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).