4-(3-ethoxypropylamino)-3-methylbenzoic acid

C13H19NO3 — CID 62709939

IUPAC4-(3-ethoxypropylamino)-3-methylbenzoic acid
SMILESCCOCCCNc1ccc(C(=O)O)cc1C
InChIInChI=1S/C13H19NO3/c1-3-17-8-4-7-14-12-6-5-11(13(15)16)9-10(12)2/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyNDVQCUNGQJEDCQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.53
Rot. Bonds7

About 4-(3-ethoxypropylamino)-3-methylbenzoic acid

4-(3-ethoxypropylamino)-3-methylbenzoic acid (PubChem CID 62709939) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(3-ethoxypropylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-ethoxypropylamino)-3-methylbenzoic acid
PubChem CID62709939
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-(3-ethoxypropylamino)-3-methylbenzoic acid
SMILESCCOCCCNc1ccc(C(=O)O)cc1C
InChIInChI=1S/C13H19NO3/c1-3-17-8-4-7-14-12-6-5-11(13(15)16)9-10(12)2/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyNDVQCUNGQJEDCQ-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

4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295
4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid
CID 114098189
3-(cyclopropylsulfamoyl)-4-(3-ethoxypropylamino)benzoic acid
CID 99978240
4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid
CID 99978870
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 63828854
4-(hex-5-ynylamino)-3-methylbenzoic acid
CID 106213810
4-(hexadec-4-enylamino)-3-methylbenzoic acid
CID 54038503
4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid
CID 20536479
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
4-(3-ethoxypropylamino)-3-(1-phenylethylsulfamoyl)benzoic acid
CID 132662760
4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028
methyl 3-amino-4-(3-ethoxypropylamino)benzoate
CID 61305858

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxypropylamino)-3-methylbenzoic acid?
The IUPAC name of 4-(3-ethoxypropylamino)-3-methylbenzoic acid (CID 62709939) is 4-(3-ethoxypropylamino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(3-ethoxypropylamino)-3-methylbenzoic acid?
The canonical SMILES for 4-(3-ethoxypropylamino)-3-methylbenzoic acid is CCOCCCNc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-(3-ethoxypropylamino)-3-methylbenzoic acid?
The InChIKey is NDVQCUNGQJEDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-17-8-4-7-14-12-6-5-11(13(15)16)9-10(12)2/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-(3-ethoxypropylamino)-3-methylbenzoic acid?
4-(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 4-(3-ethoxypropylamino)-3-methylbenzoic acid is sourced from PubChem (CID 62709939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).