methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate

C16H15N3O2 — CID 82776313

IUPACmethyl 4-amino-3-(3-cyano-N-methylanilino)benzoate
SMILESCOC(=O)c1ccc(N)c(N(C)c2cccc(C#N)c2)c1
InChIInChI=1S/C16H15N3O2/c1-19(13-5-3-4-11(8-13)10-17)15-9-12(16(20)21-2)6-7-14(15)18/h3-9H,18H2,1-2H3
InChIKeyNEUXUZIRWAUDGP-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.69
Rot. Bonds3

About methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate

methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate (PubChem CID 82776313) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(3-cyano-N-methylanilino)benzoate
PubChem CID82776313
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Namemethyl 4-amino-3-(3-cyano-N-methylanilino)benzoate
SMILESCOC(=O)c1ccc(N)c(N(C)c2cccc(C#N)c2)c1
InChIInChI=1S/C16H15N3O2/c1-19(13-5-3-4-11(8-13)10-17)15-9-12(16(20)21-2)6-7-14(15)18/h3-9H,18H2,1-2H3
InChIKeyNEUXUZIRWAUDGP-UHFFFAOYSA-N
XLogP2.69
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 3-amino-4-(3-cyanoanilino)benzoate
CID 61305283
methyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate
CID 118227640
4-amino-3-(3-methoxy-N-methylanilino)-N-methylbenzamide
CID 63357313
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
5-bromo-2-(3-cyano-N-methylanilino)benzonitrile
CID 114890310
methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate
CID 82785545
methyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424373
3,5-diamino-N-(3-cyanophenyl)-N-methylbenzamide
CID 62983145
methyl 2-(N-amino-3-cyanoanilino)acetate
CID 54460083
methyl 4-amino-3-[methyl-(4-methylcyclohexyl)amino]benzoate
CID 82785655
methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate
CID 82786040

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate?
The IUPAC name of methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate (CID 82776313) is methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate.
What is the SMILES notation for methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate?
The canonical SMILES for methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate is COC(=O)c1ccc(N)c(N(C)c2cccc(C#N)c2)c1.
What is the InChIKey of methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate?
The InChIKey is NEUXUZIRWAUDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-19(13-5-3-4-11(8-13)10-17)15-9-12(16(20)21-2)6-7-14(15)18/h3-9H,18H2,1-2H3.
What are the key properties of methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate?
methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate has a molecular weight of 281.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate is sourced from PubChem (CID 82776313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).