methyl 2-amino-5-(2,4-dimethylanilino)benzoate

C16H18N2O2 — CID 61306539

IUPACmethyl 2-amino-5-(2,4-dimethylanilino)benzoate
SMILESCOC(=O)c1cc(Nc2ccc(C)cc2C)ccc1N
InChIInChI=1S/C16H18N2O2/c1-10-4-7-15(11(2)8-10)18-12-5-6-14(17)13(9-12)16(19)20-3/h4-9,18H,17H2,1-3H3
InChIKeyDQRXNTMPJVAJNZ-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.42
Rot. Bonds3

About methyl 2-amino-5-(2,4-dimethylanilino)benzoate

methyl 2-amino-5-(2,4-dimethylanilino)benzoate (PubChem CID 61306539) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 2-amino-5-(2,4-dimethylanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(2,4-dimethylanilino)benzoate
PubChem CID61306539
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namemethyl 2-amino-5-(2,4-dimethylanilino)benzoate
SMILESCOC(=O)c1cc(Nc2ccc(C)cc2C)ccc1N
InChIInChI=1S/C16H18N2O2/c1-10-4-7-15(11(2)8-10)18-12-5-6-14(17)13(9-12)16(19)20-3/h4-9,18H,17H2,1-3H3
InChIKeyDQRXNTMPJVAJNZ-UHFFFAOYSA-N
XLogP3.42
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(2-methoxy-5-methylanilino)benzoate
CID 61306349
methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate
CID 63422225
methyl 2-amino-5-(3-fluoro-4-methylanilino)benzoate
CID 61306389
methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate
CID 107792948
methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate
CID 62103784
methyl 2-amino-5-(2,5-dibromoanilino)benzoate
CID 63423389
methyl 2-amino-5-(2-methylsulfanylanilino)benzoate
CID 107645816
methyl 2-amino-5-(3,4-difluoroanilino)benzoate
CID 61307073
1-[2-amino-5-(2-chloro-4-methylanilino)phenyl]ethanone
CID 104612316
2-amino-5-(2-bromo-5-methylanilino)benzoic acid
CID 82766993
methyl 2-amino-5-(3-iodoanilino)benzoate
CID 63425538
methyl 2-amino-5-(4-propylanilino)benzoate
CID 63425762

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(2,4-dimethylanilino)benzoate?
The IUPAC name of methyl 2-amino-5-(2,4-dimethylanilino)benzoate (CID 61306539) is methyl 2-amino-5-(2,4-dimethylanilino)benzoate.
What is the SMILES notation for methyl 2-amino-5-(2,4-dimethylanilino)benzoate?
The canonical SMILES for methyl 2-amino-5-(2,4-dimethylanilino)benzoate is COC(=O)c1cc(Nc2ccc(C)cc2C)ccc1N.
What is the InChIKey of methyl 2-amino-5-(2,4-dimethylanilino)benzoate?
The InChIKey is DQRXNTMPJVAJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10-4-7-15(11(2)8-10)18-12-5-6-14(17)13(9-12)16(19)20-3/h4-9,18H,17H2,1-3H3.
What are the key properties of methyl 2-amino-5-(2,4-dimethylanilino)benzoate?
methyl 2-amino-5-(2,4-dimethylanilino)benzoate has a molecular weight of 270.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(2,4-dimethylanilino)benzoate is sourced from PubChem (CID 61306539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).