4-(2-amino-1-pyridin-3-ylpropoxy)-3,5-dimethylbenzonitrile

C17H19N3O — CID 65455818

IUPAC4-(2-amino-1-pyridin-3-ylpropoxy)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OC(c1cccnc1)C(C)N
InChIInChI=1S/C17H19N3O/c1-11-7-14(9-18)8-12(2)16(11)21-17(13(3)19)15-5-4-6-20-10-15/h4-8,10,13,17H,19H2,1-3H3
InChIKeyTYBXIJTYVMLIBN-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.04
Rot. Bonds4

About 4-(2-amino-1-pyridin-3-ylpropoxy)-3,5-dimethylbenzonitrile

4-(2-amino-1-pyridin-3-ylpropoxy)-3,5-dimethylbenzonitrile (PubChem CID 65455818) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-(2-amino-1-pyridin-3-ylpropoxy)-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(2-amino-1-pyridin-3-ylpropoxy)-3,5-dimethylbenzonitrile
PubChem CID65455818
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name4-(2-amino-1-pyridin-3-ylpropoxy)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OC(c1cccnc1)C(C)N
InChIInChI=1S/C17H19N3O/c1-11-7-14(9-18)8-12(2)16(11)21-17(13(3)19)15-5-4-6-20-10-15/h4-8,10,13,17H,19H2,1-3H3
InChIKeyTYBXIJTYVMLIBN-UHFFFAOYSA-N
XLogP3.04
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-amino-1-pyridin-3-ylpropoxy)-3,5-dimethylbenzonitrile 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

US10155760, Example 126
CID 118419759
US10155760, Example 45
CID 118419778
US10155760, Example 36
CID 118420147
US10155760, Example 37
CID 118420200
US10155760, Example 43
CID 118420203
US10155760, Example 15
CID 118420229
US10155760, Example 49
CID 118420369
US10155760, Example 50
CID 118429668
US10155760, Example 44
CID 118429748
US10155760, Example 35
CID 118429827
US10155760, Example 48
CID 118429888
Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1-pyridin-3-ylpropoxy)-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(2-amino-1-pyridin-3-ylpropoxy)-3,5-dimethylbenzonitrile (CID 65455818) is 4-(2-amino-1-pyridin-3-ylpropoxy)-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(2-amino-1-pyridin-3-ylpropoxy)-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(2-amino-1-pyridin-3-ylpropoxy)-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1OC(c1cccnc1)C(C)N.
What is the InChIKey of 4-(2-amino-1-pyridin-3-ylpropoxy)-3,5-dimethylbenzonitrile?
The InChIKey is TYBXIJTYVMLIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-11-7-14(9-18)8-12(2)16(11)21-17(13(3)19)15-5-4-6-20-10-15/h4-8,10,13,17H,19H2,1-3H3.
What are the key properties of 4-(2-amino-1-pyridin-3-ylpropoxy)-3,5-dimethylbenzonitrile?
4-(2-amino-1-pyridin-3-ylpropoxy)-3,5-dimethylbenzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1-pyridin-3-ylpropoxy)-3,5-dimethylbenzonitrile is sourced from PubChem (CID 65455818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).