3-amino-2-(2-butoxyethylamino)benzoic acid

C13H20N2O3 — CID 112578702

IUPAC3-amino-2-(2-butoxyethylamino)benzoic acid
SMILESCCCCOCCNc1c(N)cccc1C(=O)O
InChIInChI=1S/C13H20N2O3/c1-2-3-8-18-9-7-15-12-10(13(16)17)5-4-6-11(12)14/h4-6,15H,2-3,7-9,14H2,1H3,(H,16,17)
InChIKeyOGRCNGRGLVAOKG-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.20
Rot. Bonds8

About 3-amino-2-(2-butoxyethylamino)benzoic acid

3-amino-2-(2-butoxyethylamino)benzoic acid (PubChem CID 112578702) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-amino-2-(2-butoxyethylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(2-butoxyethylamino)benzoic acid
PubChem CID112578702
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-amino-2-(2-butoxyethylamino)benzoic acid
SMILESCCCCOCCNc1c(N)cccc1C(=O)O
InChIInChI=1S/C13H20N2O3/c1-2-3-8-18-9-7-15-12-10(13(16)17)5-4-6-11(12)14/h4-6,15H,2-3,7-9,14H2,1H3,(H,16,17)
InChIKeyOGRCNGRGLVAOKG-UHFFFAOYSA-N
XLogP2.20
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(3-ethoxypropylamino)benzoic acid
CID 112577884
3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 112578700
3-amino-2-(2-methoxyethylamino)benzoic acid
CID 112577611
3-amino-2-(2-aminoethylamino)benzoic acid
CID 2771662
3-(2-butoxyethylamino)-2-nitrobenzoic acid
CID 115542375
3-amino-2-(3-phenylpropylamino)benzoic acid
CID 115934219
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
1-butoxybutane;2-hydroxybenzoic acid
CID 160692059
2-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 107111865
3-amino-2-(2-methylpropylamino)benzoic acid
CID 112577622
2-amino-3-butoxybenzoic acid
CID 61039870
3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid
CID 115935137

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-butoxyethylamino)benzoic acid?
The IUPAC name of 3-amino-2-(2-butoxyethylamino)benzoic acid (CID 112578702) is 3-amino-2-(2-butoxyethylamino)benzoic acid.
What is the SMILES notation for 3-amino-2-(2-butoxyethylamino)benzoic acid?
The canonical SMILES for 3-amino-2-(2-butoxyethylamino)benzoic acid is CCCCOCCNc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-(2-butoxyethylamino)benzoic acid?
The InChIKey is OGRCNGRGLVAOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-3-8-18-9-7-15-12-10(13(16)17)5-4-6-11(12)14/h4-6,15H,2-3,7-9,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-2-(2-butoxyethylamino)benzoic acid?
3-amino-2-(2-butoxyethylamino)benzoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-butoxyethylamino)benzoic acid is sourced from PubChem (CID 112578702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).