3-(4-methoxycarbonylphenyl)propylazanium

C11H16NO2+ — CID 154715672

IUPAC3-(4-methoxycarbonylphenyl)propylazanium
SMILESCOC(=O)c1ccc(CCC[NH3+])cc1
InChIInChI=1S/C11H15NO2/c1-14-11(13)10-6-4-9(5-7-10)3-2-8-12/h4-7H,2-3,8,12H2,1H3/p+1
InChIKeyPOJGCTWJHFRKNS-UHFFFAOYSA-O
MW194.25 g/mol
LogP0.65
Rot. Bonds4

About 3-(4-methoxycarbonylphenyl)propylazanium

3-(4-methoxycarbonylphenyl)propylazanium (PubChem CID 154715672) has the molecular formula C11H16NO2+ and a molecular weight of 194.25 g/mol. Its IUPAC name is 3-(4-methoxycarbonylphenyl)propylazanium.

Molecular Properties

Compound Name3-(4-methoxycarbonylphenyl)propylazanium
PubChem CID154715672
Molecular FormulaC11H16NO2+
Molecular Weight194.25 g/mol
Exact Mass194.12
IUPAC Name3-(4-methoxycarbonylphenyl)propylazanium
SMILESCOC(=O)c1ccc(CCC[NH3+])cc1
InChIInChI=1S/C11H15NO2/c1-14-11(13)10-6-4-9(5-7-10)3-2-8-12/h4-7H,2-3,8,12H2,1H3/p+1
InChIKeyPOJGCTWJHFRKNS-UHFFFAOYSA-O
XLogP0.65
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
methyl 4-hex-5-enylbenzoate
CID 15527474
methyl 4-[(E)-5-methoxypent-4-enyl]benzoate
CID 11085712
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate
CID 134922745
methyl 4-[4-(6-oxoheptyl)phenyl]benzoate
CID 142052369

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxycarbonylphenyl)propylazanium?
The IUPAC name of 3-(4-methoxycarbonylphenyl)propylazanium (CID 154715672) is 3-(4-methoxycarbonylphenyl)propylazanium.
What is the SMILES notation for 3-(4-methoxycarbonylphenyl)propylazanium?
The canonical SMILES for 3-(4-methoxycarbonylphenyl)propylazanium is COC(=O)c1ccc(CCC[NH3+])cc1.
What is the InChIKey of 3-(4-methoxycarbonylphenyl)propylazanium?
The InChIKey is POJGCTWJHFRKNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15NO2/c1-14-11(13)10-6-4-9(5-7-10)3-2-8-12/h4-7H,2-3,8,12H2,1H3/p+1.
What are the key properties of 3-(4-methoxycarbonylphenyl)propylazanium?
3-(4-methoxycarbonylphenyl)propylazanium has a molecular weight of 194.25 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycarbonylphenyl)propylazanium is sourced from PubChem (CID 154715672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).