3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile

C17H21N3O — CID 131657094

IUPAC3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
SMILESCC(C)N1C2CCC1CN(C(=O)c1cccc(C#N)c1)C2
InChIInChI=1S/C17H21N3O/c1-12(2)20-15-6-7-16(20)11-19(10-15)17(21)14-5-3-4-13(8-14)9-18/h3-5,8,12,15-16H,6-7,10-11H2,1-2H3
InChIKeyGJKMOKYACFZQSF-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.26
Rot. Bonds2

About 3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile

3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile (PubChem CID 131657094) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
PubChem CID131657094
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
SMILESCC(C)N1C2CCC1CN(C(=O)c1cccc(C#N)c1)C2
InChIInChI=1S/C17H21N3O/c1-12(2)20-15-6-7-16(20)11-19(10-15)17(21)14-5-3-4-13(8-14)9-18/h3-5,8,12,15-16H,6-7,10-11H2,1-2H3
InChIKeyGJKMOKYACFZQSF-UHFFFAOYSA-N
XLogP2.26
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The IUPAC name of 3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile (CID 131657094) is 3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile.
What is the SMILES notation for 3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The canonical SMILES for 3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile is CC(C)N1C2CCC1CN(C(=O)c1cccc(C#N)c1)C2.
What is the InChIKey of 3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The InChIKey is GJKMOKYACFZQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12(2)20-15-6-7-16(20)11-19(10-15)17(21)14-5-3-4-13(8-14)9-18/h3-5,8,12,15-16H,6-7,10-11H2,1-2H3.
What are the key properties of 3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile has a molecular weight of 283.38 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile is sourced from PubChem (CID 131657094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).