methyl 4-amino-3-(3,5-dimethylanilino)benzoate

C16H18N2O2 — CID 82784878

IUPACmethyl 4-amino-3-(3,5-dimethylanilino)benzoate
SMILESCOC(=O)c1ccc(N)c(Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C16H18N2O2/c1-10-6-11(2)8-13(7-10)18-15-9-12(16(19)20-3)4-5-14(15)17/h4-9,18H,17H2,1-3H3
InChIKeyJGAHTCYUDQABCB-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.42
Rot. Bonds3

About methyl 4-amino-3-(3,5-dimethylanilino)benzoate

methyl 4-amino-3-(3,5-dimethylanilino)benzoate (PubChem CID 82784878) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 4-amino-3-(3,5-dimethylanilino)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(3,5-dimethylanilino)benzoate
PubChem CID82784878
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namemethyl 4-amino-3-(3,5-dimethylanilino)benzoate
SMILESCOC(=O)c1ccc(N)c(Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C16H18N2O2/c1-10-6-11(2)8-13(7-10)18-15-9-12(16(19)20-3)4-5-14(15)17/h4-9,18H,17H2,1-3H3
InChIKeyJGAHTCYUDQABCB-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 4-amino-3-(2-bromoanilino)benzoate
CID 82785601
methyl 3-(4-aminoanilino)-4-methylbenzoate
CID 4764130
methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate
CID 82776085
methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate
CID 107622924
2-N-(3,5-dimethylphenyl)-4-methylbenzene-1,2-diamine
CID 56636906
methyl 4-amino-3-(4-bromo-2,3-dichloroanilino)benzoate
CID 107792962
methyl 4-amino-3-(3-chloro-2-methylanilino)benzoate
CID 82791199
methyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate
CID 107586479
methyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate
CID 114253861
methyl 4-amino-3-(2,6-dichloro-3-methylanilino)benzoate
CID 82775518
methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate
CID 107637828
methyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate
CID 82775744

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(3,5-dimethylanilino)benzoate?
The IUPAC name of methyl 4-amino-3-(3,5-dimethylanilino)benzoate (CID 82784878) is methyl 4-amino-3-(3,5-dimethylanilino)benzoate.
What is the SMILES notation for methyl 4-amino-3-(3,5-dimethylanilino)benzoate?
The canonical SMILES for methyl 4-amino-3-(3,5-dimethylanilino)benzoate is COC(=O)c1ccc(N)c(Nc2cc(C)cc(C)c2)c1.
What is the InChIKey of methyl 4-amino-3-(3,5-dimethylanilino)benzoate?
The InChIKey is JGAHTCYUDQABCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10-6-11(2)8-13(7-10)18-15-9-12(16(19)20-3)4-5-14(15)17/h4-9,18H,17H2,1-3H3.
What are the key properties of methyl 4-amino-3-(3,5-dimethylanilino)benzoate?
methyl 4-amino-3-(3,5-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 4-amino-3-(3,5-dimethylanilino)benzoate is sourced from PubChem (CID 82784878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).