2-(3-ethoxypropylamino)-3-methylbenzoic acid

C13H19NO3 — CID 107111865

IUPAC2-(3-ethoxypropylamino)-3-methylbenzoic acid
SMILESCCOCCCNc1c(C)cccc1C(=O)O
InChIInChI=1S/C13H19NO3/c1-3-17-9-5-8-14-12-10(2)6-4-7-11(12)13(15)16/h4,6-7,14H,3,5,8-9H2,1-2H3,(H,15,16)
InChIKeyLVJMGGOGLARSJT-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.53
Rot. Bonds7

About 2-(3-ethoxypropylamino)-3-methylbenzoic acid

2-(3-ethoxypropylamino)-3-methylbenzoic acid (PubChem CID 107111865) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(3-ethoxypropylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(3-ethoxypropylamino)-3-methylbenzoic acid
PubChem CID107111865
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(3-ethoxypropylamino)-3-methylbenzoic acid
SMILESCCOCCCNc1c(C)cccc1C(=O)O
InChIInChI=1S/C13H19NO3/c1-3-17-9-5-8-14-12-10(2)6-4-7-11(12)13(15)16/h4,6-7,14H,3,5,8-9H2,1-2H3,(H,15,16)
InChIKeyLVJMGGOGLARSJT-UHFFFAOYSA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(3-ethoxypropylamino)benzoic acid
CID 112577884
2-(4-methoxybutylamino)-3-methylbenzoic acid
CID 107111955
3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803430
3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid
CID 107112413
2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid
CID 18803442
3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid
CID 18803680
2-(3-ethoxypropylamino)-3-methylbenzonitrile
CID 107106379
2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid
CID 18803400
3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107111875
3-amino-2-(2-butoxyethylamino)benzoic acid
CID 112578702
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894
2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
CID 107112483

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropylamino)-3-methylbenzoic acid?
The IUPAC name of 2-(3-ethoxypropylamino)-3-methylbenzoic acid (CID 107111865) is 2-(3-ethoxypropylamino)-3-methylbenzoic acid.
What is the SMILES notation for 2-(3-ethoxypropylamino)-3-methylbenzoic acid?
The canonical SMILES for 2-(3-ethoxypropylamino)-3-methylbenzoic acid is CCOCCCNc1c(C)cccc1C(=O)O.
What is the InChIKey of 2-(3-ethoxypropylamino)-3-methylbenzoic acid?
The InChIKey is LVJMGGOGLARSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-17-9-5-8-14-12-10(2)6-4-7-11(12)13(15)16/h4,6-7,14H,3,5,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-ethoxypropylamino)-3-methylbenzoic acid?
2-(3-ethoxypropylamino)-3-methylbenzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropylamino)-3-methylbenzoic acid is sourced from PubChem (CID 107111865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).