4-methoxyaniline;2-(4-methoxyanilino)benzoic acid

C21H22N2O4 — CID 158145987

IUPAC4-methoxyaniline;2-(4-methoxyanilino)benzoic acid
SMILESCOc1ccc(N)cc1.COc1ccc(Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C14H13NO3.C7H9NO/c1-18-11-8-6-10(7-9-11)15-13-5-3-2-4-12(13)14(16)17;1-9-7-4-2-6(8)3-5-7/h2-9,15H,1H3,(H,16,17);2-5H,8H2,1H3
InChIKeyFUNDVCCNQBXNDJ-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.41
Rot. Bonds5

About 4-methoxyaniline;2-(4-methoxyanilino)benzoic acid

4-methoxyaniline;2-(4-methoxyanilino)benzoic acid (PubChem CID 158145987) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-methoxyaniline;2-(4-methoxyanilino)benzoic acid.

Molecular Properties

Compound Name4-methoxyaniline;2-(4-methoxyanilino)benzoic acid
PubChem CID158145987
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-methoxyaniline;2-(4-methoxyanilino)benzoic acid
SMILESCOc1ccc(N)cc1.COc1ccc(Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C14H13NO3.C7H9NO/c1-18-11-8-6-10(7-9-11)15-13-5-3-2-4-12(13)14(16)17;1-9-7-4-2-6(8)3-5-7/h2-9,15H,1H3,(H,16,17);2-5H,8H2,1H3
InChIKeyFUNDVCCNQBXNDJ-UHFFFAOYSA-N
XLogP4.41
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

bis[2-(4-methoxyanilino)phenyl]methanone
CID 141301142
ethyl 2-(4-methoxyanilino)benzoate
CID 13424427
2,5-bis(4-methoxyanilino)terephthalic acid
CID 3084837
2-(4-ethoxyanilino)benzoic acid
CID 15247418
methyl 5-amino-2-(4-methoxyanilino)benzoate
CID 21438625
methyl 2-amino-3-(4-methoxyanilino)benzoate
CID 115544118
N'-hydrazinyl-2-(4-methoxyanilino)benzenecarboximidamide
CID 142467985
propan-2-yl 2-(4-methoxyanilino)benzoate
CID 54153670
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
2-[4-(difluoromethoxy)anilino]benzoic acid
CID 2398458
2-(4-hydroxyanilino)benzoic acid
CID 11593806
5-chloro-2-(4-methoxyanilino)benzoic acid
CID 13371480

Frequently Asked Questions

What is the IUPAC name of 4-methoxyaniline;2-(4-methoxyanilino)benzoic acid?
The IUPAC name of 4-methoxyaniline;2-(4-methoxyanilino)benzoic acid (CID 158145987) is 4-methoxyaniline;2-(4-methoxyanilino)benzoic acid.
What is the SMILES notation for 4-methoxyaniline;2-(4-methoxyanilino)benzoic acid?
The canonical SMILES for 4-methoxyaniline;2-(4-methoxyanilino)benzoic acid is COc1ccc(N)cc1.COc1ccc(Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 4-methoxyaniline;2-(4-methoxyanilino)benzoic acid?
The InChIKey is FUNDVCCNQBXNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3.C7H9NO/c1-18-11-8-6-10(7-9-11)15-13-5-3-2-4-12(13)14(16)17;1-9-7-4-2-6(8)3-5-7/h2-9,15H,1H3,(H,16,17);2-5H,8H2,1H3.
What are the key properties of 4-methoxyaniline;2-(4-methoxyanilino)benzoic acid?
4-methoxyaniline;2-(4-methoxyanilino)benzoic acid has a molecular weight of 366.42 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxyaniline;2-(4-methoxyanilino)benzoic acid is sourced from PubChem (CID 158145987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).