4-(1-tert-butyl-2,3,4,7-tetrahydroazepin-5-yl)benzonitrile

C17H22N2 — CID 121268895

IUPAC4-(1-tert-butyl-2,3,4,7-tetrahydroazepin-5-yl)benzonitrile
SMILESCC(C)(C)N1CC=C(c2ccc(C#N)cc2)CCC1
InChIInChI=1S/C17H22N2/c1-17(2,3)19-11-4-5-15(10-12-19)16-8-6-14(13-18)7-9-16/h6-10H,4-5,11-12H2,1-3H3
InChIKeyPVDWYVTVWZKVCU-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.84
Rot. Bonds1

About 4-(1-tert-butyl-2,3,4,7-tetrahydroazepin-5-yl)benzonitrile

4-(1-tert-butyl-2,3,4,7-tetrahydroazepin-5-yl)benzonitrile (PubChem CID 121268895) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 4-(1-tert-butyl-2,3,4,7-tetrahydroazepin-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(1-tert-butyl-2,3,4,7-tetrahydroazepin-5-yl)benzonitrile
PubChem CID121268895
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name4-(1-tert-butyl-2,3,4,7-tetrahydroazepin-5-yl)benzonitrile
SMILESCC(C)(C)N1CC=C(c2ccc(C#N)cc2)CCC1
InChIInChI=1S/C17H22N2/c1-17(2,3)19-11-4-5-15(10-12-19)16-8-6-14(13-18)7-9-16/h6-10H,4-5,11-12H2,1-3H3
InChIKeyPVDWYVTVWZKVCU-UHFFFAOYSA-N
XLogP3.84
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-tert-butyl-2,3,4,7-tetrahydroazepin-5-yl)benzonitrile?
The IUPAC name of 4-(1-tert-butyl-2,3,4,7-tetrahydroazepin-5-yl)benzonitrile (CID 121268895) is 4-(1-tert-butyl-2,3,4,7-tetrahydroazepin-5-yl)benzonitrile.
What is the SMILES notation for 4-(1-tert-butyl-2,3,4,7-tetrahydroazepin-5-yl)benzonitrile?
The canonical SMILES for 4-(1-tert-butyl-2,3,4,7-tetrahydroazepin-5-yl)benzonitrile is CC(C)(C)N1CC=C(c2ccc(C#N)cc2)CCC1.
What is the InChIKey of 4-(1-tert-butyl-2,3,4,7-tetrahydroazepin-5-yl)benzonitrile?
The InChIKey is PVDWYVTVWZKVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-17(2,3)19-11-4-5-15(10-12-19)16-8-6-14(13-18)7-9-16/h6-10H,4-5,11-12H2,1-3H3.
What are the key properties of 4-(1-tert-butyl-2,3,4,7-tetrahydroazepin-5-yl)benzonitrile?
4-(1-tert-butyl-2,3,4,7-tetrahydroazepin-5-yl)benzonitrile has a molecular weight of 254.38 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butyl-2,3,4,7-tetrahydroazepin-5-yl)benzonitrile is sourced from PubChem (CID 121268895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).