4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile

C14H17N3 — CID 146514101

IUPAC4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile
SMILESCN1C2CCC1CN(c1ccc(C#N)cc1)C2
InChIInChI=1S/C14H17N3/c1-16-13-6-7-14(16)10-17(9-13)12-4-2-11(8-15)3-5-12/h2-5,13-14H,6-7,9-10H2,1H3
InChIKeyPEOYINPEYOHIGR-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.84
Rot. Bonds1

About 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile

4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile (PubChem CID 146514101) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile
PubChem CID146514101
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile
SMILESCN1C2CCC1CN(c1ccc(C#N)cc1)C2
InChIInChI=1S/C14H17N3/c1-16-13-6-7-14(16)10-17(9-13)12-4-2-11(8-15)3-5-12/h2-5,13-14H,6-7,9-10H2,1H3
InChIKeyPEOYINPEYOHIGR-UHFFFAOYSA-N
XLogP1.84
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile?
The IUPAC name of 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile (CID 146514101) is 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile.
What is the SMILES notation for 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile?
The canonical SMILES for 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile is CN1C2CCC1CN(c1ccc(C#N)cc1)C2.
What is the InChIKey of 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile?
The InChIKey is PEOYINPEYOHIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-16-13-6-7-14(16)10-17(9-13)12-4-2-11(8-15)3-5-12/h2-5,13-14H,6-7,9-10H2,1H3.
What are the key properties of 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile?
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile has a molecular weight of 227.31 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile is sourced from PubChem (CID 146514101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).