methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate

C17H20N2O2 — CID 63422225

IUPACmethyl 2-amino-5-(2,4,6-trimethylanilino)benzoate
SMILESCOC(=O)c1cc(Nc2c(C)cc(C)cc2C)ccc1N
InChIInChI=1S/C17H20N2O2/c1-10-7-11(2)16(12(3)8-10)19-13-5-6-15(18)14(9-13)17(20)21-4/h5-9,19H,18H2,1-4H3
InChIKeyTXYKBFXNFWDKFN-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.72
Rot. Bonds3

About methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate

methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate (PubChem CID 63422225) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(2,4,6-trimethylanilino)benzoate
PubChem CID63422225
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl 2-amino-5-(2,4,6-trimethylanilino)benzoate
SMILESCOC(=O)c1cc(Nc2c(C)cc(C)cc2C)ccc1N
InChIInChI=1S/C17H20N2O2/c1-10-7-11(2)16(12(3)8-10)19-13-5-6-15(18)14(9-13)17(20)21-4/h5-9,19H,18H2,1-4H3
InChIKeyTXYKBFXNFWDKFN-UHFFFAOYSA-N
XLogP3.72
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.72
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

2-amino-5-(2,4,6-trimethylanilino)benzoic acid
CID 60988908
2-amino-5-(2,4,6-trimethylanilino)benzamide
CID 61313467
methyl 2-amino-5-(2,4-dimethylanilino)benzoate
CID 61306539
methyl 2-amino-5-(3-fluoro-4-methylanilino)benzoate
CID 61306389
methyl 2-amino-5-(2-methoxy-5-methylanilino)benzoate
CID 61306349
methyl 2-amino-5-(3,4-difluoroanilino)benzoate
CID 61307073
2-methyl-5-(2,4,6-trimethylanilino)benzoic acid
CID 155290586
methyl 2-amino-5-(cyclopropylamino)benzoate
CID 61311715
methyl 2-amino-5-(3-iodoanilino)benzoate
CID 63425538
methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate
CID 62103784
methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate
CID 107577624
methyl 2-amino-5-(2,5-dibromoanilino)benzoate
CID 63423389

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate?
The IUPAC name of methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate (CID 63422225) is methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate.
What is the SMILES notation for methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate?
The canonical SMILES for methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate is COC(=O)c1cc(Nc2c(C)cc(C)cc2C)ccc1N.
What is the InChIKey of methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate?
The InChIKey is TXYKBFXNFWDKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-10-7-11(2)16(12(3)8-10)19-13-5-6-15(18)14(9-13)17(20)21-4/h5-9,19H,18H2,1-4H3.
What are the key properties of methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate?
methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate has a molecular weight of 284.36 g/mol, XLogP of 3.72, 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-(2,4,6-trimethylanilino)benzoate is sourced from PubChem (CID 63422225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).