(2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate

C17H16N2O2 — CID 106592473

IUPAC(2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate
SMILESCC(C(=O)OCc1ccccc1C#N)c1cccc(N)c1
InChIInChI=1S/C17H16N2O2/c1-12(13-7-4-8-16(19)9-13)17(20)21-11-15-6-3-2-5-14(15)10-18/h2-9,12H,11,19H2,1H3
InChIKeyAIVTYVIPSWWEJA-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.99
Rot. Bonds4

About (2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate

(2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate (PubChem CID 106592473) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate
PubChem CID106592473
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name(2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate
SMILESCC(C(=O)OCc1ccccc1C#N)c1cccc(N)c1
InChIInChI=1S/C17H16N2O2/c1-12(13-7-4-8-16(19)9-13)17(20)21-11-15-6-3-2-5-14(15)10-18/h2-9,12H,11,19H2,1H3
InChIKeyAIVTYVIPSWWEJA-UHFFFAOYSA-N
XLogP2.99
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate 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

4-cyanobutyl 2-(3-aminophenyl)propanoate
CID 106592466
(4-fluoro-2-methylphenyl)methyl 2-(3-aminophenyl)propanoate
CID 106592457
2-hydroxypropyl 2-(3-aminophenyl)propanoate
CID 106592560
(4-fluorophenyl)methyl 2-(3-aminophenyl)propanoate
CID 106592381
(2-cyanophenyl)methyl carbamate
CID 66644204
(2-cyanophenyl)methyl 2-benzamidopropanoate
CID 42898245
2-(3-aminophenyl)-N-(3-chloro-4-cyanophenyl)propanamide
CID 106590860
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
(4-methyl-1,3-thiazol-2-yl)methyl 2-(3-aminophenyl)propanoate
CID 106592387
(2-cyanophenyl)methyl (2R)-2-(4-fluorophenoxy)propanoate
CID 8559387
(2-cyanophenyl)methyl 2,6-dimethoxybenzoate
CID 4784820
2-(2-hydroxyethoxy)ethyl 2-(3-aminophenyl)propanoate
CID 106592581

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate?
The IUPAC name of (2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate (CID 106592473) is (2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate.
What is the SMILES notation for (2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate?
The canonical SMILES for (2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate is CC(C(=O)OCc1ccccc1C#N)c1cccc(N)c1.
What is the InChIKey of (2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate?
The InChIKey is AIVTYVIPSWWEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-12(13-7-4-8-16(19)9-13)17(20)21-11-15-6-3-2-5-14(15)10-18/h2-9,12H,11,19H2,1H3.
What are the key properties of (2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate?
(2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate has a molecular weight of 280.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate is sourced from PubChem (CID 106592473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).