2,2-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanenitrile

C16H22N2 — CID 65251831

IUPAC2,2-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanenitrile
SMILESCC(C)(C#N)CCN1CCCc2ccccc2C1
InChIInChI=1S/C16H22N2/c1-16(2,13-17)9-11-18-10-5-8-14-6-3-4-7-15(14)12-18/h3-4,6-7H,5,8-12H2,1-2H3
InChIKeyWLHXMZILEIVEME-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.37
Rot. Bonds3

About 2,2-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanenitrile

2,2-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanenitrile (PubChem CID 65251831) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanenitrile
PubChem CID65251831
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name2,2-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanenitrile
SMILESCC(C)(C#N)CCN1CCCc2ccccc2C1
InChIInChI=1S/C16H22N2/c1-16(2,13-17)9-11-18-10-5-8-14-6-3-4-7-15(14)12-18/h3-4,6-7H,5,8-12H2,1-2H3
InChIKeyWLHXMZILEIVEME-UHFFFAOYSA-N
XLogP3.37
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanenitrile (CID 65251831) is 2,2-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanenitrile is CC(C)(C#N)CCN1CCCc2ccccc2C1.
What is the InChIKey of 2,2-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanenitrile?
The InChIKey is WLHXMZILEIVEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-16(2,13-17)9-11-18-10-5-8-14-6-3-4-7-15(14)12-18/h3-4,6-7H,5,8-12H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanenitrile?
2,2-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanenitrile has a molecular weight of 242.37 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanenitrile is sourced from PubChem (CID 65251831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).