3-[[benzyl(ethyl)amino]methyl]benzoic acid

C17H19NO2 — CID 22685949

IUPAC3-[[benzyl(ethyl)amino]methyl]benzoic acid
SMILESCCN(Cc1ccccc1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H19NO2/c1-2-18(12-14-7-4-3-5-8-14)13-15-9-6-10-16(11-15)17(19)20/h3-11H,2,12-13H2,1H3,(H,19,20)
InChIKeyYMHZIPOIYVXCPJ-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.41
Rot. Bonds6

About 3-[[benzyl(ethyl)amino]methyl]benzoic acid

3-[[benzyl(ethyl)amino]methyl]benzoic acid (PubChem CID 22685949) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[[benzyl(ethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[benzyl(ethyl)amino]methyl]benzoic acid
PubChem CID22685949
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3-[[benzyl(ethyl)amino]methyl]benzoic acid
SMILESCCN(Cc1ccccc1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H19NO2/c1-2-18(12-14-7-4-3-5-8-14)13-15-9-6-10-16(11-15)17(19)20/h3-11H,2,12-13H2,1H3,(H,19,20)
InChIKeyYMHZIPOIYVXCPJ-UHFFFAOYSA-N
XLogP3.41
TPSA40.54 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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzoic acid;N-benzyl-N-ethylethanamine
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3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid
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3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid
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3-(diethylaminomethyl)benzohydrazide
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3-[[methyl(propyl)amino]methyl]benzoic acid
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3-[[bis(3-methylbutyl)amino]methyl]benzoic acid
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3-ethylbenzoic acid;propane
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Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(ethyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[benzyl(ethyl)amino]methyl]benzoic acid (CID 22685949) is 3-[[benzyl(ethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[benzyl(ethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[benzyl(ethyl)amino]methyl]benzoic acid is CCN(Cc1ccccc1)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[benzyl(ethyl)amino]methyl]benzoic acid?
The InChIKey is YMHZIPOIYVXCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-2-18(12-14-7-4-3-5-8-14)13-15-9-6-10-16(11-15)17(19)20/h3-11H,2,12-13H2,1H3,(H,19,20).
What are the key properties of 3-[[benzyl(ethyl)amino]methyl]benzoic acid?
3-[[benzyl(ethyl)amino]methyl]benzoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(ethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 22685949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).