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

C14H19N3 — CID 113323967

IUPAC2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2ccc(N)c(C#N)c2)CC1
InChIInChI=1S/C14H19N3/c1-14(2)5-7-17(8-6-14)12-3-4-13(16)11(9-12)10-15/h3-4,9H,5-8,16H2,1-2H3
InChIKeyAKZZKBLJBIGVOT-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.77
Rot. Bonds1

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

2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile (PubChem CID 113323967) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile
PubChem CID113323967
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2ccc(N)c(C#N)c2)CC1
InChIInChI=1S/C14H19N3/c1-14(2)5-7-17(8-6-14)12-3-4-13(16)11(9-12)10-15/h3-4,9H,5-8,16H2,1-2H3
InChIKeyAKZZKBLJBIGVOT-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile
CID 113324037
2-amino-5-(4-methoxypiperidin-1-yl)benzonitrile
CID 113323838
2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 115499065
5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 55155544
2-amino-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 113416829
2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile
CID 113416873
5-(4,4-dimethylazepan-1-yl)-2-methylaniline
CID 65283379
2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 107276523
5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277
5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 62930587
4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline
CID 65283576
4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile
CID 81282498

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile?
The IUPAC name of 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile (CID 113323967) is 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile is CC1(C)CCN(c2ccc(N)c(C#N)c2)CC1.
What is the InChIKey of 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile?
The InChIKey is AKZZKBLJBIGVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-14(2)5-7-17(8-6-14)12-3-4-13(16)11(9-12)10-15/h3-4,9H,5-8,16H2,1-2H3.
What are the key properties of 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile?
2-amino-5-(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 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 113323967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).