3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid

C12H17FN2O2 — CID 81105948

IUPAC3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid
SMILESCCN(CCCF)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H17FN2O2/c1-2-15(7-3-6-13)11-5-4-9(12(16)17)8-10(11)14/h4-5,8H,2-3,6-7,14H2,1H3,(H,16,17)
InChIKeyQYNPIBALMBSUDZ-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.15
Rot. Bonds6

About 3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid

3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid (PubChem CID 81105948) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid
PubChem CID81105948
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid
SMILESCCN(CCCF)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H17FN2O2/c1-2-15(7-3-6-13)11-5-4-9(12(16)17)8-10(11)14/h4-5,8H,2-3,6-7,14H2,1H3,(H,16,17)
InChIKeyQYNPIBALMBSUDZ-UHFFFAOYSA-N
XLogP2.15
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.15
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

3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid
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CID 63118963
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-[butyl(ethyl)amino]-N-methylbenzamide
CID 82989107
3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid
CID 63119000
3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 63119071
ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate
CID 113468914
3-amino-4-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]benzoic acid
CID 103003382
3-amino-4-[ethyl(furan-2-ylmethyl)amino]benzoic acid
CID 61421271
3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid
CID 55154919
3-amino-4-(dibutylamino)benzamide
CID 43448369

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid (CID 81105948) is 3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid is CCN(CCCF)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid?
The InChIKey is QYNPIBALMBSUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-2-15(7-3-6-13)11-5-4-9(12(16)17)8-10(11)14/h4-5,8H,2-3,6-7,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid?
3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid has a molecular weight of 240.28 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid is sourced from PubChem (CID 81105948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).