3-cyanopropyl 3-amino-4-ethoxybenzoate

C13H16N2O3 — CID 61321472

IUPAC3-cyanopropyl 3-amino-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCCCC#N)cc1N
InChIInChI=1S/C13H16N2O3/c1-2-17-12-6-5-10(9-11(12)15)13(16)18-8-4-3-7-14/h5-6,9H,2-4,8,15H2,1H3
InChIKeyHBKDIPCEGXONHZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.13
Rot. Bonds6

About 3-cyanopropyl 3-amino-4-ethoxybenzoate

3-cyanopropyl 3-amino-4-ethoxybenzoate (PubChem CID 61321472) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-cyanopropyl 3-amino-4-ethoxybenzoate.

Molecular Properties

Compound Name3-cyanopropyl 3-amino-4-ethoxybenzoate
PubChem CID61321472
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-cyanopropyl 3-amino-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCCCC#N)cc1N
InChIInChI=1S/C13H16N2O3/c1-2-17-12-6-5-10(9-11(12)15)13(16)18-8-4-3-7-14/h5-6,9H,2-4,8,15H2,1H3
InChIKeyHBKDIPCEGXONHZ-UHFFFAOYSA-N
XLogP2.13
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-cyanopropyl 3-amino-4-ethoxybenzoate 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 3-amino-4-methoxybenzoate
CID 54965689
3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate
CID 114526416
3-amino-4-(3-cyanopropoxy)benzoic acid
CID 43379771
3-cyanopropyl 4-amino-3-chlorobenzoate
CID 78998261
2-ethylbutyl 3-amino-4-ethoxybenzoate
CID 82930597
pentan-2-yl 3-amino-4-ethoxybenzoate
CID 102983098
2-methylpentyl 3-amino-4-ethoxybenzoate
CID 55055867
2-pyrazol-1-ylethyl 3-amino-4-ethoxybenzoate
CID 61494765
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 30423493
ethyl 3-amino-4-(2-ethoxyethoxy)benzoate
CID 61306324
3-cyanopropyl 3-cyanobenzoate
CID 46573563
hexyl 3-amino-4-methoxybenzoate
CID 61310261

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 3-amino-4-ethoxybenzoate?
The IUPAC name of 3-cyanopropyl 3-amino-4-ethoxybenzoate (CID 61321472) is 3-cyanopropyl 3-amino-4-ethoxybenzoate.
What is the SMILES notation for 3-cyanopropyl 3-amino-4-ethoxybenzoate?
The canonical SMILES for 3-cyanopropyl 3-amino-4-ethoxybenzoate is CCOc1ccc(C(=O)OCCCC#N)cc1N.
What is the InChIKey of 3-cyanopropyl 3-amino-4-ethoxybenzoate?
The InChIKey is HBKDIPCEGXONHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-17-12-6-5-10(9-11(12)15)13(16)18-8-4-3-7-14/h5-6,9H,2-4,8,15H2,1H3.
What are the key properties of 3-cyanopropyl 3-amino-4-ethoxybenzoate?
3-cyanopropyl 3-amino-4-ethoxybenzoate has a molecular weight of 248.28 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 3-amino-4-ethoxybenzoate is sourced from PubChem (CID 61321472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).