3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline

C16H20N2O5 — CID 158690022

IUPAC3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline
SMILESCOc1ccc(C(=O)O)cc1N.COc1ccc(N)cc1OC
InChIInChI=1S/C8H9NO3.C8H11NO2/c1-12-7-3-2-5(8(10)11)4-6(7)9;1-10-7-4-3-6(9)5-8(7)11-2/h2-4H,9H2,1H3,(H,10,11);3-5H,9H2,1-2H3
InChIKeyIGFMIUZCCOFINW-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.26
Rot. Bonds4

About 3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline

3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline (PubChem CID 158690022) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline.

Molecular Properties

Compound Name3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline
PubChem CID158690022
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline
SMILESCOc1ccc(C(=O)O)cc1N.COc1ccc(N)cc1OC
InChIInChI=1S/C8H9NO3.C8H11NO2/c1-12-7-3-2-5(8(10)11)4-6(7)9;1-10-7-4-3-6(9)5-8(7)11-2/h2-4H,9H2,1H3,(H,10,11);3-5H,9H2,1-2H3
InChIKeyIGFMIUZCCOFINW-UHFFFAOYSA-N
XLogP2.26
TPSA117.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxybenzoic acid;methanol
CID 144580050
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CID 91282219
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CID 91875277
4-(2-aminophenoxy)-3-methoxybenzoic acid
CID 69280746
(3-amino-4-methoxyphenyl)-(4-tert-butylphenyl)methanone
CID 39383239
bis(3-amino-4-methoxybenzoic acid);(2-methanidylcyclohexyl)azanide;platinum(2+)
CID 153201338
3-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methoxybenzamide
CID 61212548
2-(5-amino-2-methoxyphenoxy)acetic acid
CID 59419305
3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
CID 2981353
[(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate
CID 127243813
3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79619680
3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104708160

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline?
The IUPAC name of 3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline (CID 158690022) is 3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline.
What is the SMILES notation for 3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline?
The canonical SMILES for 3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline is COc1ccc(C(=O)O)cc1N.COc1ccc(N)cc1OC.
What is the InChIKey of 3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline?
The InChIKey is IGFMIUZCCOFINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3.C8H11NO2/c1-12-7-3-2-5(8(10)11)4-6(7)9;1-10-7-4-3-6(9)5-8(7)11-2/h2-4H,9H2,1H3,(H,10,11);3-5H,9H2,1-2H3.
What are the key properties of 3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline?
3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline has a molecular weight of 320.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline is sourced from PubChem (CID 158690022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).