2-(3-ethoxypropylamino)-4-methoxybenzoic acid

C13H19NO4 — CID 81305278

IUPAC2-(3-ethoxypropylamino)-4-methoxybenzoic acid
SMILESCCOCCCNc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-3-18-8-4-7-14-12-9-10(17-2)5-6-11(12)13(15)16/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyBRKLFVWOTWENMZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.23
Rot. Bonds8

About 2-(3-ethoxypropylamino)-4-methoxybenzoic acid

2-(3-ethoxypropylamino)-4-methoxybenzoic acid (PubChem CID 81305278) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(3-ethoxypropylamino)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(3-ethoxypropylamino)-4-methoxybenzoic acid
PubChem CID81305278
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(3-ethoxypropylamino)-4-methoxybenzoic acid
SMILESCCOCCCNc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-3-18-8-4-7-14-12-9-10(17-2)5-6-11(12)13(15)16/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyBRKLFVWOTWENMZ-UHFFFAOYSA-N
XLogP2.23
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-(3-propoxypropylamino)benzoic acid
CID 82947075
2-[2-[ethyl(methyl)amino]ethylamino]-4-methoxybenzoic acid
CID 81304682
2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid
CID 106248544
2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid
CID 81309534
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
5-methoxy-2-(propylamino)benzoic acid
CID 54594237
N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
CID 29300264
2-[2-(furan-2-yl)ethylamino]-4-methoxybenzoic acid
CID 81305282
4-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 62709939
4-methoxy-2-(phenacylamino)benzoic acid
CID 595749
4-methoxy-2-(pentylcarbamoylamino)benzoic acid
CID 115412008
2-hydrazinyl-4-methoxybenzoic acid;hydrochloride
CID 119031799

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropylamino)-4-methoxybenzoic acid?
The IUPAC name of 2-(3-ethoxypropylamino)-4-methoxybenzoic acid (CID 81305278) is 2-(3-ethoxypropylamino)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(3-ethoxypropylamino)-4-methoxybenzoic acid?
The canonical SMILES for 2-(3-ethoxypropylamino)-4-methoxybenzoic acid is CCOCCCNc1cc(OC)ccc1C(=O)O.
What is the InChIKey of 2-(3-ethoxypropylamino)-4-methoxybenzoic acid?
The InChIKey is BRKLFVWOTWENMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-18-8-4-7-14-12-9-10(17-2)5-6-11(12)13(15)16/h5-6,9,14H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-ethoxypropylamino)-4-methoxybenzoic acid?
2-(3-ethoxypropylamino)-4-methoxybenzoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropylamino)-4-methoxybenzoic acid is sourced from PubChem (CID 81305278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).