3-[2-ethoxyethyl(ethyl)amino]benzoic acid

C13H19NO3 — CID 102822991

IUPAC3-[2-ethoxyethyl(ethyl)amino]benzoic acid
SMILESCCOCCN(CC)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-3-14(8-9-17-4-2)12-7-5-6-11(10-12)13(15)16/h5-7,10H,3-4,8-9H2,1-2H3,(H,15,16)
InChIKeyDFFLGSAYXSXOQQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.25
Rot. Bonds7

About 3-[2-ethoxyethyl(ethyl)amino]benzoic acid

3-[2-ethoxyethyl(ethyl)amino]benzoic acid (PubChem CID 102822991) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[2-ethoxyethyl(ethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[2-ethoxyethyl(ethyl)amino]benzoic acid
PubChem CID102822991
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[2-ethoxyethyl(ethyl)amino]benzoic acid
SMILESCCOCCN(CC)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-3-14(8-9-17-4-2)12-7-5-6-11(10-12)13(15)16/h5-7,10H,3-4,8-9H2,1-2H3,(H,15,16)
InChIKeyDFFLGSAYXSXOQQ-UHFFFAOYSA-N
XLogP2.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[cyclopropylmethyl(ethyl)amino]benzoic acid
CID 102823020
3-(dihexylamino)benzoic acid
CID 139785875
2-[bis(2-ethoxyethyl)amino]pyridine-4-carboxylic acid
CID 82960357
3-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]benzoic acid
CID 102823192
3-(2-ethoxyethylamino)benzoic acid
CID 102822375
3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid
CID 59545235
3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid
CID 114067329
N-(2-ethoxyethyl)-N-methylbenzamide
CID 81074695
1-[5-[2-ethoxyethyl(ethyl)amino]-2-pyridinyl]ethanone
CID 83119464
N-(2-ethoxyethyl)-N-ethylbenzamide
CID 63718241
4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 114017930
3-aminobenzoic acid;ethoxyethane
CID 70021717

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxyethyl(ethyl)amino]benzoic acid?
The IUPAC name of 3-[2-ethoxyethyl(ethyl)amino]benzoic acid (CID 102822991) is 3-[2-ethoxyethyl(ethyl)amino]benzoic acid.
What is the SMILES notation for 3-[2-ethoxyethyl(ethyl)amino]benzoic acid?
The canonical SMILES for 3-[2-ethoxyethyl(ethyl)amino]benzoic acid is CCOCCN(CC)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-ethoxyethyl(ethyl)amino]benzoic acid?
The InChIKey is DFFLGSAYXSXOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-14(8-9-17-4-2)12-7-5-6-11(10-12)13(15)16/h5-7,10H,3-4,8-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-ethoxyethyl(ethyl)amino]benzoic acid?
3-[2-ethoxyethyl(ethyl)amino]benzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxyethyl(ethyl)amino]benzoic acid is sourced from PubChem (CID 102822991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).