1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one

C17H24N2O — CID 62366592

IUPAC1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1C2CCC1CC(N)C2
InChIInChI=1S/C17H24N2O/c1-12-4-2-3-5-13(12)6-9-17(20)19-15-7-8-16(19)11-14(18)10-15/h2-5,14-16H,6-11,18H2,1H3
InChIKeyXXATWQGFRKREDX-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.41
Rot. Bonds3

About 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one

1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one (PubChem CID 62366592) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one
PubChem CID62366592
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1C2CCC1CC(N)C2
InChIInChI=1S/C17H24N2O/c1-12-4-2-3-5-13(12)6-9-17(20)19-15-7-8-16(19)11-14(18)10-15/h2-5,14-16H,6-11,18H2,1H3
InChIKeyXXATWQGFRKREDX-UHFFFAOYSA-N
XLogP2.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one
CID 63764546
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(3-methylphenyl)propan-1-one
CID 62366418
1-(3-amino-5-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 79994133
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(furan-2-yl)propan-1-one
CID 61236291
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 129373865
1-cyclopropyl-3-(2-methylphenyl)propan-1-one
CID 24725657
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride
CID 119520075
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-hydroxypropan-1-one
CID 130002803
1-cyclobutyl-4-(2-methylphenyl)butan-2-one
CID 105102936
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one (CID 62366592) is 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one is Cc1ccccc1CCC(=O)N1C2CCC1CC(N)C2.
What is the InChIKey of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one?
The InChIKey is XXATWQGFRKREDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-12-4-2-3-5-13(12)6-9-17(20)19-15-7-8-16(19)11-14(18)10-15/h2-5,14-16H,6-11,18H2,1H3.
What are the key properties of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one?
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one has a molecular weight of 272.39 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 62366592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).