2-aminobenzoic acid;N,N-diethylethanamine

C13H22N2O2 — CID 69228024

IUPAC2-aminobenzoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1ccccc1C(=O)O
InChIInChI=1S/C7H7NO2.C6H15N/c8-6-4-2-1-3-5(6)7(9)10;1-4-7(5-2)6-3/h1-4H,8H2,(H,9,10);4-6H2,1-3H3
InChIKeyZCFXODLPYOEZEG-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.32
Rot. Bonds4

About 2-aminobenzoic acid;N,N-diethylethanamine

2-aminobenzoic acid;N,N-diethylethanamine (PubChem CID 69228024) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-aminobenzoic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name2-aminobenzoic acid;N,N-diethylethanamine
PubChem CID69228024
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name2-aminobenzoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1ccccc1C(=O)O
InChIInChI=1S/C7H7NO2.C6H15N/c8-6-4-2-1-3-5(6)7(9)10;1-4-7(5-2)6-3/h1-4H,8H2,(H,9,10);4-6H2,1-3H3
InChIKeyZCFXODLPYOEZEG-UHFFFAOYSA-N
XLogP2.32
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 67067565
bis(2-aminobenzoic acid);nickel
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CID 172796646
CID 172796646
2-aminobenzoic acid;azane
CID 21425790
2-aminobenzoic acid;hydrate
CID 70144361
2-aminobenzoic acid;urea
CID 158027537
2-aminobenzoic acid;carbamic acid;hydrochloride
CID 67293810
2-aminobenzoic acid;2-aminophenol
CID 23062986
3,5-diamino-2-phenylbenzoic acid;N,N-diethylethanamine
CID 67544106
2-aminobenzoic acid;(Z)-hex-3-en-1-ol
CID 170839985
3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102995981
2-aminobenzoic acid;3-aminobutanamide
CID 175052233

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoic acid;N,N-diethylethanamine?
The IUPAC name of 2-aminobenzoic acid;N,N-diethylethanamine (CID 69228024) is 2-aminobenzoic acid;N,N-diethylethanamine.
What is the SMILES notation for 2-aminobenzoic acid;N,N-diethylethanamine?
The canonical SMILES for 2-aminobenzoic acid;N,N-diethylethanamine is CCN(CC)CC.Nc1ccccc1C(=O)O.
What is the InChIKey of 2-aminobenzoic acid;N,N-diethylethanamine?
The InChIKey is ZCFXODLPYOEZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C6H15N/c8-6-4-2-1-3-5(6)7(9)10;1-4-7(5-2)6-3/h1-4H,8H2,(H,9,10);4-6H2,1-3H3.
What are the key properties of 2-aminobenzoic acid;N,N-diethylethanamine?
2-aminobenzoic acid;N,N-diethylethanamine has a molecular weight of 238.33 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;N,N-diethylethanamine is sourced from PubChem (CID 69228024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).