2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile

C15H19N3 — CID 107106362

IUPAC2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NC1CN2CCC1CC2
InChIInChI=1S/C15H19N3/c1-11-3-2-4-13(9-16)15(11)17-14-10-18-7-5-12(14)6-8-18/h2-4,12,14,17H,5-8,10H2,1H3
InChIKeyODPXQCIFBUAWBP-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.37
Rot. Bonds2

About 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile

2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile (PubChem CID 107106362) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile
PubChem CID107106362
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NC1CN2CCC1CC2
InChIInChI=1S/C15H19N3/c1-11-3-2-4-13(9-16)15(11)17-14-10-18-7-5-12(14)6-8-18/h2-4,12,14,17H,5-8,10H2,1H3
InChIKeyODPXQCIFBUAWBP-UHFFFAOYSA-N
XLogP2.37
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(2-methylcyclopentyl)amino]benzonitrile
CID 107106887
2-(cyclobutylamino)-3-methylbenzonitrile
CID 107106808
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine
CID 114041152
3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile
CID 107107233
3-methyl-2-(piperidin-3-ylamino)benzonitrile
CID 107111395
6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile
CID 64587165
4-(1-azabicyclo[2.2.2]octan-3-ylamino)cinnoline-3-carbonitrile
CID 64899836
3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 107106742
2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
CID 107106517
2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
CID 107111087
5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile
CID 115487454
N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 81310161

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile (CID 107106362) is 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile is Cc1cccc(C#N)c1NC1CN2CCC1CC2.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile?
The InChIKey is ODPXQCIFBUAWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c1-11-3-2-4-13(9-16)15(11)17-14-10-18-7-5-12(14)6-8-18/h2-4,12,14,17H,5-8,10H2,1H3.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile?
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile has a molecular weight of 241.34 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile is sourced from PubChem (CID 107106362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).