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

C12H18N2O3 — CID 112577884

IUPAC3-amino-2-(3-ethoxypropylamino)benzoic acid
SMILESCCOCCCNc1c(N)cccc1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-2-17-8-4-7-14-11-9(12(15)16)5-3-6-10(11)13/h3,5-6,14H,2,4,7-8,13H2,1H3,(H,15,16)
InChIKeyXJGBTYPOGUUOLE-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.81
Rot. Bonds7

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

3-amino-2-(3-ethoxypropylamino)benzoic acid (PubChem CID 112577884) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-amino-2-(3-ethoxypropylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(3-ethoxypropylamino)benzoic acid
PubChem CID112577884
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-amino-2-(3-ethoxypropylamino)benzoic acid
SMILESCCOCCCNc1c(N)cccc1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-2-17-8-4-7-14-11-9(12(15)16)5-3-6-10(11)13/h3,5-6,14H,2,4,7-8,13H2,1H3,(H,15,16)
InChIKeyXJGBTYPOGUUOLE-UHFFFAOYSA-N
XLogP1.81
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.81
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-(2-butoxyethylamino)benzoic acid
CID 112578702
2-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 107111865
3-amino-2-(2-methoxyethylamino)benzoic acid
CID 112577611
3-amino-2-(2-aminoethylamino)benzoic acid
CID 2771662
3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 112578700
3-amino-2-(3-phenylpropylamino)benzoic acid
CID 115934219
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
3-amino-2-[3-(cyclopropylmethoxy)propylamino]benzamide
CID 114098632
3-amino-2-chloro-N-(3-ethoxypropyl)benzamide
CID 112574223
3-amino-2-(2-methylpropylamino)benzoic acid
CID 112577622
3-amino-2-[(2-ethylphenyl)methylamino]benzoic acid
CID 115935137
2-N-(2-ethoxyethyl)-3-methylbenzene-1,2-diamine
CID 115550147

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-ethoxypropylamino)benzoic acid?
The IUPAC name of 3-amino-2-(3-ethoxypropylamino)benzoic acid (CID 112577884) is 3-amino-2-(3-ethoxypropylamino)benzoic acid.
What is the SMILES notation for 3-amino-2-(3-ethoxypropylamino)benzoic acid?
The canonical SMILES for 3-amino-2-(3-ethoxypropylamino)benzoic acid is CCOCCCNc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-(3-ethoxypropylamino)benzoic acid?
The InChIKey is XJGBTYPOGUUOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-17-8-4-7-14-11-9(12(15)16)5-3-6-10(11)13/h3,5-6,14H,2,4,7-8,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-2-(3-ethoxypropylamino)benzoic acid?
3-amino-2-(3-ethoxypropylamino)benzoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-ethoxypropylamino)benzoic acid is sourced from PubChem (CID 112577884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).