3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile

C14H19N3O — CID 117012910

IUPAC3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile
SMILESCCOc1ccc(N2CCCC(N)(C#N)C2)cc1
InChIInChI=1S/C14H19N3O/c1-2-18-13-6-4-12(5-7-13)17-9-3-8-14(16,10-15)11-17/h4-7H,2-3,8-9,11,16H2,1H3
InChIKeyDBVLPLBPQZXXSG-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.91
Rot. Bonds3

About 3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile

3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile (PubChem CID 117012910) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile
PubChem CID117012910
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile
SMILESCCOc1ccc(N2CCCC(N)(C#N)C2)cc1
InChIInChI=1S/C14H19N3O/c1-2-18-13-6-4-12(5-7-13)17-9-3-8-14(16,10-15)11-17/h4-7H,2-3,8-9,11,16H2,1H3
InChIKeyDBVLPLBPQZXXSG-UHFFFAOYSA-N
XLogP1.91
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile?
The IUPAC name of 3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile (CID 117012910) is 3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile.
What is the SMILES notation for 3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile?
The canonical SMILES for 3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile is CCOc1ccc(N2CCCC(N)(C#N)C2)cc1.
What is the InChIKey of 3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile?
The InChIKey is DBVLPLBPQZXXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-2-18-13-6-4-12(5-7-13)17-9-3-8-14(16,10-15)11-17/h4-7H,2-3,8-9,11,16H2,1H3.
What are the key properties of 3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile?
3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile has a molecular weight of 245.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile is sourced from PubChem (CID 117012910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).