methyl 3-(4-aminoanilino)-4-methylbenzoate

C15H16N2O2 — CID 4764130

IUPACmethyl 3-(4-aminoanilino)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(Nc2ccc(N)cc2)c1
InChIInChI=1S/C15H16N2O2/c1-10-3-4-11(15(18)19-2)9-14(10)17-13-7-5-12(16)6-8-13/h3-9,17H,16H2,1-2H3
InChIKeyFRDTUWQFZSYYSX-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.11
Rot. Bonds3

About methyl 3-(4-aminoanilino)-4-methylbenzoate

methyl 3-(4-aminoanilino)-4-methylbenzoate (PubChem CID 4764130) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is methyl 3-(4-aminoanilino)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4-aminoanilino)-4-methylbenzoate
PubChem CID4764130
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Namemethyl 3-(4-aminoanilino)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(Nc2ccc(N)cc2)c1
InChIInChI=1S/C15H16N2O2/c1-10-3-4-11(15(18)19-2)9-14(10)17-13-7-5-12(16)6-8-13/h3-9,17H,16H2,1-2H3
InChIKeyFRDTUWQFZSYYSX-UHFFFAOYSA-N
XLogP3.11
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 3-amino-4-(2,5-dimethylanilino)benzoate
CID 61307779
methyl 4-amino-3-(3,5-dimethylanilino)benzoate
CID 82784878
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
methyl 4-[(5-amino-3-methyl-2-pyridinyl)amino]benzoate
CID 82482908
methyl 4-(2-aminoanilino)benzoate
CID 68667054
methyl 3-[(4-carbamoylbenzoyl)amino]-4-methylbenzoate
CID 30846823
methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate
CID 60690722
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
methyl 3-(2,2-dimethoxyethylamino)-4-methylbenzoate
CID 63685165

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminoanilino)-4-methylbenzoate?
The IUPAC name of methyl 3-(4-aminoanilino)-4-methylbenzoate (CID 4764130) is methyl 3-(4-aminoanilino)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(4-aminoanilino)-4-methylbenzoate?
The canonical SMILES for methyl 3-(4-aminoanilino)-4-methylbenzoate is COC(=O)c1ccc(C)c(Nc2ccc(N)cc2)c1.
What is the InChIKey of methyl 3-(4-aminoanilino)-4-methylbenzoate?
The InChIKey is FRDTUWQFZSYYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-10-3-4-11(15(18)19-2)9-14(10)17-13-7-5-12(16)6-8-13/h3-9,17H,16H2,1-2H3.
What are the key properties of methyl 3-(4-aminoanilino)-4-methylbenzoate?
methyl 3-(4-aminoanilino)-4-methylbenzoate has a molecular weight of 256.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminoanilino)-4-methylbenzoate is sourced from PubChem (CID 4764130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).