methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate

C16H15N3O2 — CID 62103784

IUPACmethyl 2-amino-5-(5-cyano-2-methylanilino)benzoate
SMILESCOC(=O)c1cc(Nc2cc(C#N)ccc2C)ccc1N
InChIInChI=1S/C16H15N3O2/c1-10-3-4-11(9-17)7-15(10)19-12-5-6-14(18)13(8-12)16(20)21-2/h3-8,19H,18H2,1-2H3
InChIKeyNWGSZTIQRLPWDV-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.98
Rot. Bonds3

About methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate

methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate (PubChem CID 62103784) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(5-cyano-2-methylanilino)benzoate
PubChem CID62103784
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Namemethyl 2-amino-5-(5-cyano-2-methylanilino)benzoate
SMILESCOC(=O)c1cc(Nc2cc(C#N)ccc2C)ccc1N
InChIInChI=1S/C16H15N3O2/c1-10-3-4-11(9-17)7-15(10)19-12-5-6-14(18)13(8-12)16(20)21-2/h3-8,19H,18H2,1-2H3
InChIKeyNWGSZTIQRLPWDV-UHFFFAOYSA-N
XLogP2.98
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-5-(5-cyano-2-methylanilino)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

methyl 2-amino-5-(2,4-dimethylanilino)benzoate
CID 61306539
4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile
CID 104847862
3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile
CID 83005086
methyl 2-amino-5-[(4-cyanophenyl)methylamino]benzoate
CID 62269318
methyl 2-amino-5-(3-fluoro-4-methylanilino)benzoate
CID 61306389
methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate
CID 62316704
methyl 2-amino-3-(3-cyanoanilino)benzoate
CID 115544463
methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate
CID 63422225
methyl 2-amino-5-(2-methoxy-5-methylanilino)benzoate
CID 61306349
methyl 2-amino-5-(2,5-dibromoanilino)benzoate
CID 63423389
4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide
CID 63357613
3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
CID 65342835

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate?
The IUPAC name of methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate (CID 62103784) is methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate.
What is the SMILES notation for methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate?
The canonical SMILES for methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate is COC(=O)c1cc(Nc2cc(C#N)ccc2C)ccc1N.
What is the InChIKey of methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate?
The InChIKey is NWGSZTIQRLPWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-10-3-4-11(9-17)7-15(10)19-12-5-6-14(18)13(8-12)16(20)21-2/h3-8,19H,18H2,1-2H3.
What are the key properties of methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate?
methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate has a molecular weight of 281.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate is sourced from PubChem (CID 62103784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).