methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate

C16H15N3O2 — CID 115545835

IUPACmethyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(CC#N)cc2)c1N
InChIInChI=1S/C16H15N3O2/c1-21-16(20)13-3-2-4-14(15(13)18)19-12-7-5-11(6-8-12)9-10-17/h2-8,19H,9,18H2,1H3
InChIKeyGTVUYHGIVGKYSA-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.87
Rot. Bonds4

About methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate

methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate (PubChem CID 115545835) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate
PubChem CID115545835
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Namemethyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(CC#N)cc2)c1N
InChIInChI=1S/C16H15N3O2/c1-21-16(20)13-3-2-4-14(15(13)18)19-12-7-5-11(6-8-12)9-10-17/h2-8,19H,9,18H2,1H3
InChIKeyGTVUYHGIVGKYSA-UHFFFAOYSA-N
XLogP2.87
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-(cyanomethyl)anilino]benzoic acid
CID 115545834
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514
methyl 2-amino-3-(4-propylanilino)benzoate
CID 115544787
methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500
methyl 2-amino-3-(4-methoxyanilino)benzoate
CID 115544118
methyl 2-amino-3-(3-cyanoanilino)benzoate
CID 115544463
methyl 2-amino-3-(2-ethylanilino)benzoate
CID 115544520
2-amino-3-(4-ethylanilino)benzamide
CID 113332480
methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate
CID 82179452
methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate
CID 115544378
2-amino-3-(4-cyanoanilino)benzoic acid
CID 113332473
methyl 2-amino-3-(3-fluoro-2-methylanilino)benzoate
CID 115545598

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate?
The IUPAC name of methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate (CID 115545835) is methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate?
The canonical SMILES for methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate is COC(=O)c1cccc(Nc2ccc(CC#N)cc2)c1N.
What is the InChIKey of methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate?
The InChIKey is GTVUYHGIVGKYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-16(20)13-3-2-4-14(15(13)18)19-12-7-5-11(6-8-12)9-10-17/h2-8,19H,9,18H2,1H3.
What are the key properties of methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate?
methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate has a molecular weight of 281.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate is sourced from PubChem (CID 115545835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).