4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide

C15H21N3O — CID 16787826

IUPAC4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CN3CCC2CC3)ccc1N
InChIInChI=1S/C15H21N3O/c1-10-8-12(2-3-13(10)16)15(19)17-14-9-18-6-4-11(14)5-7-18/h2-3,8,11,14H,4-7,9,16H2,1H3,(H,17,19)
InChIKeyPJYYWSSVEAGLOA-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.40
Rot. Bonds2

About 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide

4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide (PubChem CID 16787826) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
PubChem CID16787826
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CN3CCC2CC3)ccc1N
InChIInChI=1S/C15H21N3O/c1-10-8-12(2-3-13(10)16)15(19)17-14-9-18-6-4-11(14)5-7-18/h2-3,8,11,14H,4-7,9,16H2,1H3,(H,17,19)
InChIKeyPJYYWSSVEAGLOA-UHFFFAOYSA-N
XLogP1.40
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylbenzamide
CID 16793700
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide
CID 58932943
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-4-(methylamino)benzamide
CID 63210546
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylquinoline-6-carboxamide
CID 58932940
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1-benzofuran-6-carboxamide
CID 22481785
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1-benzofuran-6-carboxamide
CID 10356529
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
CID 23529193
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-methylphenyl)benzamide
CID 91404239
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-4-methoxybenzamide
CID 3980105
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
CID 23529176

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide?
The IUPAC name of 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide (CID 16787826) is 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide.
What is the SMILES notation for 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide?
The canonical SMILES for 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide is Cc1cc(C(=O)NC2CN3CCC2CC3)ccc1N.
What is the InChIKey of 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide?
The InChIKey is PJYYWSSVEAGLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-10-8-12(2-3-13(10)16)15(19)17-14-9-18-6-4-11(14)5-7-18/h2-3,8,11,14H,4-7,9,16H2,1H3,(H,17,19).
What are the key properties of 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide?
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide has a molecular weight of 259.35 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide is sourced from PubChem (CID 16787826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).