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

C15H21N3O — CID 43694209

IUPAC3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide
SMILESCc1c(NC2CN3CCC2CC3)cccc1C(N)=O
InChIInChI=1S/C15H21N3O/c1-10-12(15(16)19)3-2-4-13(10)17-14-9-18-7-5-11(14)6-8-18/h2-4,11,14,17H,5-9H2,1H3,(H2,16,19)
InChIKeyREZCIKKXYGYESY-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.60
Rot. Bonds3

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

3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide (PubChem CID 43694209) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide
PubChem CID43694209
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide
SMILESCc1c(NC2CN3CCC2CC3)cccc1C(N)=O
InChIInChI=1S/C15H21N3O/c1-10-12(15(16)19)3-2-4-13(10)17-14-9-18-7-5-11(14)6-8-18/h2-4,11,14,17H,5-9H2,1H3,(H2,16,19)
InChIKeyREZCIKKXYGYESY-UHFFFAOYSA-N
XLogP1.60
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid
CID 105364227
methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 43321974
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine
CID 114041152
3-[(2-methoxycyclohexyl)amino]-2-methylbenzamide
CID 43783378
2-methyl-3-[(4-methylcyclohexyl)amino]benzamide
CID 43694058
3-[(4-aminocyclohexyl)amino]-2-methylbenzamide
CID 79723896
3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid
CID 112577822
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid
CID 79523086
5-(1-azabicyclo[2.2.2]octan-3-ylamino)naphthalen-1-ol
CID 43743060
3-[(2,2-dimethylcyclopentyl)amino]-2-methylbenzamide
CID 79860471
N-(2-ethylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121623
3-[(3-aminocyclobutyl)amino]-2-methylbenzamide
CID 80560029

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide (CID 43694209) is 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide is Cc1c(NC2CN3CCC2CC3)cccc1C(N)=O.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide?
The InChIKey is REZCIKKXYGYESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-10-12(15(16)19)3-2-4-13(10)17-14-9-18-7-5-11(14)6-8-18/h2-4,11,14,17H,5-9H2,1H3,(H2,16,19).
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide?
3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide has a molecular weight of 259.35 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide is sourced from PubChem (CID 43694209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).