methyl 3-amino-4-(2,5-dimethylanilino)benzoate

C16H18N2O2 — CID 61307779

IUPACmethyl 3-amino-4-(2,5-dimethylanilino)benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)ccc2C)c(N)c1
InChIInChI=1S/C16H18N2O2/c1-10-4-5-11(2)15(8-10)18-14-7-6-12(9-13(14)17)16(19)20-3/h4-9,18H,17H2,1-3H3
InChIKeyCRDFFHMMVNAPKL-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.42
Rot. Bonds3

About methyl 3-amino-4-(2,5-dimethylanilino)benzoate

methyl 3-amino-4-(2,5-dimethylanilino)benzoate (PubChem CID 61307779) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 3-amino-4-(2,5-dimethylanilino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2,5-dimethylanilino)benzoate
PubChem CID61307779
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namemethyl 3-amino-4-(2,5-dimethylanilino)benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)ccc2C)c(N)c1
InChIInChI=1S/C16H18N2O2/c1-10-4-5-11(2)15(8-10)18-14-7-6-12(9-13(14)17)16(19)20-3/h4-9,18H,17H2,1-3H3
InChIKeyCRDFFHMMVNAPKL-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'}

Analyze methyl 3-amino-4-(2,5-dimethylanilino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-(2,5-dimethylanilino)-N-propylbenzamide
CID 100624447
methyl 3-(4-aminoanilino)-4-methylbenzoate
CID 4764130
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
methyl 3-amino-4-(2,6-dichloro-3-methylanilino)benzoate
CID 63421793
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate
CID 104725063
methyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate
CID 107586479
methyl 3-amino-4-(methanesulfonamido)benzoate
CID 163342868
1-N-(2,5-dimethylphenyl)-4-fluorobenzene-1,2-diamine
CID 29067161
4-chloro-1-N-(2,5-dimethylphenyl)benzene-1,2-diamine
CID 29067167
methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
CID 61305796

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2,5-dimethylanilino)benzoate?
The IUPAC name of methyl 3-amino-4-(2,5-dimethylanilino)benzoate (CID 61307779) is methyl 3-amino-4-(2,5-dimethylanilino)benzoate.
What is the SMILES notation for methyl 3-amino-4-(2,5-dimethylanilino)benzoate?
The canonical SMILES for methyl 3-amino-4-(2,5-dimethylanilino)benzoate is COC(=O)c1ccc(Nc2cc(C)ccc2C)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(2,5-dimethylanilino)benzoate?
The InChIKey is CRDFFHMMVNAPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10-4-5-11(2)15(8-10)18-14-7-6-12(9-13(14)17)16(19)20-3/h4-9,18H,17H2,1-3H3.
What are the key properties of methyl 3-amino-4-(2,5-dimethylanilino)benzoate?
methyl 3-amino-4-(2,5-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 3-amino-4-(2,5-dimethylanilino)benzoate is sourced from PubChem (CID 61307779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).