2-(4-tert-butylphenoxy)-4-(dimethylamino)pyridine-3-carbonitrile

C18H21N3O — CID 1475661

IUPAC2-(4-tert-butylphenoxy)-4-(dimethylamino)pyridine-3-carbonitrile
SMILESCN(C)c1ccnc(Oc2ccc(C(C)(C)C)cc2)c1C#N
InChIInChI=1S/C18H21N3O/c1-18(2,3)13-6-8-14(9-7-13)22-17-15(12-19)16(21(4)5)10-11-20-17/h6-11H,1-5H3
InChIKeyZECTTYWBFIVMLX-UHFFFAOYSA-N
MW295.39 g/mol
LogP4.11
Rot. Bonds3

About 2-(4-tert-butylphenoxy)-4-(dimethylamino)pyridine-3-carbonitrile

2-(4-tert-butylphenoxy)-4-(dimethylamino)pyridine-3-carbonitrile (PubChem CID 1475661) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-4-(dimethylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-4-(dimethylamino)pyridine-3-carbonitrile
PubChem CID1475661
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name2-(4-tert-butylphenoxy)-4-(dimethylamino)pyridine-3-carbonitrile
SMILESCN(C)c1ccnc(Oc2ccc(C(C)(C)C)cc2)c1C#N
InChIInChI=1S/C18H21N3O/c1-18(2,3)13-6-8-14(9-7-13)22-17-15(12-19)16(21(4)5)10-11-20-17/h6-11H,1-5H3
InChIKeyZECTTYWBFIVMLX-UHFFFAOYSA-N
XLogP4.11
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-tert-butylphenoxy)-4-(dimethylamino)pyridine-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 2-(4-tert-butylphenoxy)-4-(dimethylamino)pyridine-3-carbonitrile?
The IUPAC name of 2-(4-tert-butylphenoxy)-4-(dimethylamino)pyridine-3-carbonitrile (CID 1475661) is 2-(4-tert-butylphenoxy)-4-(dimethylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-4-(dimethylamino)pyridine-3-carbonitrile?
The canonical SMILES for 2-(4-tert-butylphenoxy)-4-(dimethylamino)pyridine-3-carbonitrile is CN(C)c1ccnc(Oc2ccc(C(C)(C)C)cc2)c1C#N.
What is the InChIKey of 2-(4-tert-butylphenoxy)-4-(dimethylamino)pyridine-3-carbonitrile?
The InChIKey is ZECTTYWBFIVMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-18(2,3)13-6-8-14(9-7-13)22-17-15(12-19)16(21(4)5)10-11-20-17/h6-11H,1-5H3.
What are the key properties of 2-(4-tert-butylphenoxy)-4-(dimethylamino)pyridine-3-carbonitrile?
2-(4-tert-butylphenoxy)-4-(dimethylamino)pyridine-3-carbonitrile has a molecular weight of 295.39 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-4-(dimethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 1475661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).