5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile

C14H19N3 — CID 55155544

IUPAC5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2ccc(N)cc2C#N)CC1
InChIInChI=1S/C14H19N3/c1-14(2)5-7-17(8-6-14)13-4-3-12(16)9-11(13)10-15/h3-4,9H,5-8,16H2,1-2H3
InChIKeyIHQJIUZFTIWWSK-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.77
Rot. Bonds1

About 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile

5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile (PubChem CID 55155544) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
PubChem CID55155544
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2ccc(N)cc2C#N)CC1
InChIInChI=1S/C14H19N3/c1-14(2)5-7-17(8-6-14)13-4-3-12(16)9-11(13)10-15/h3-4,9H,5-8,16H2,1-2H3
InChIKeyIHQJIUZFTIWWSK-UHFFFAOYSA-N
XLogP2.77
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile?
The IUPAC name of 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile (CID 55155544) is 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile is CC1(C)CCN(c2ccc(N)cc2C#N)CC1.
What is the InChIKey of 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile?
The InChIKey is IHQJIUZFTIWWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-14(2)5-7-17(8-6-14)13-4-3-12(16)9-11(13)10-15/h3-4,9H,5-8,16H2,1-2H3.
What are the key properties of 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile?
5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 55155544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).