2-[[benzyl(ethyl)azaniumyl]methyl]benzoate

C17H19NO2 — CID 42339448

IUPAC2-[[benzyl(ethyl)azaniumyl]methyl]benzoate
SMILESCC[NH+](Cc1ccccc1)Cc1ccccc1C(=O)[O-]
InChIInChI=1S/C17H19NO2/c1-2-18(12-14-8-4-3-5-9-14)13-15-10-6-7-11-16(15)17(19)20/h3-11H,2,12-13H2,1H3,(H,19,20)
InChIKeyDTTKBHSYAQCXRR-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.66
Rot. Bonds6

About 2-[[benzyl(ethyl)azaniumyl]methyl]benzoate

2-[[benzyl(ethyl)azaniumyl]methyl]benzoate (PubChem CID 42339448) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[[benzyl(ethyl)azaniumyl]methyl]benzoate.

Molecular Properties

Compound Name2-[[benzyl(ethyl)azaniumyl]methyl]benzoate
PubChem CID42339448
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name2-[[benzyl(ethyl)azaniumyl]methyl]benzoate
SMILESCC[NH+](Cc1ccccc1)Cc1ccccc1C(=O)[O-]
InChIInChI=1S/C17H19NO2/c1-2-18(12-14-8-4-3-5-9-14)13-15-10-6-7-11-16(15)17(19)20/h3-11H,2,12-13H2,1H3,(H,19,20)
InChIKeyDTTKBHSYAQCXRR-UHFFFAOYSA-N
XLogP0.66
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate
CID 42300502
bis(2-ethylbenzoate);lead(2+)
CID 101297382
barium(2+);bis(2-ethylbenzoate)
CID 101299927
barium(2+);bis(2-propylbenzoate)
CID 101299930
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
bis(benzyl(triethyl)azanium);phthalate
CID 21225163
2-[(4-phenylphenyl)methyl]benzoate
CID 2290992
2-[(4-methylphenyl)methyl]benzoate
CID 7039635
sodium 2-pentylbenzoate
CID 23698943
potassium 2-pentylbenzoate
CID 175429572
2-[5-(2-carboxylatophenyl)pentyl]benzoate
CID 71439471
(2S)-2-(dibenzylazaniumyl)propanoate
CID 42201076

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(ethyl)azaniumyl]methyl]benzoate?
The IUPAC name of 2-[[benzyl(ethyl)azaniumyl]methyl]benzoate (CID 42339448) is 2-[[benzyl(ethyl)azaniumyl]methyl]benzoate.
What is the SMILES notation for 2-[[benzyl(ethyl)azaniumyl]methyl]benzoate?
The canonical SMILES for 2-[[benzyl(ethyl)azaniumyl]methyl]benzoate is CC[NH+](Cc1ccccc1)Cc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[[benzyl(ethyl)azaniumyl]methyl]benzoate?
The InChIKey is DTTKBHSYAQCXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-2-18(12-14-8-4-3-5-9-14)13-15-10-6-7-11-16(15)17(19)20/h3-11H,2,12-13H2,1H3,(H,19,20).
What are the key properties of 2-[[benzyl(ethyl)azaniumyl]methyl]benzoate?
2-[[benzyl(ethyl)azaniumyl]methyl]benzoate has a molecular weight of 269.34 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(ethyl)azaniumyl]methyl]benzoate is sourced from PubChem (CID 42339448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).