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

C17H22ClNO — CID 63764546

IUPAC1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C17H22ClNO/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,6-11H2,1H3
InChIKeyYKDDHKHREZZAMJ-UHFFFAOYSA-N
MW291.82 g/mol
LogP3.69
Rot. Bonds3

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

1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one (PubChem CID 63764546) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one
PubChem CID63764546
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C17H22ClNO/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,6-11H2,1H3
InChIKeyYKDDHKHREZZAMJ-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one
CID 62366592
1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone
CID 63762253
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 114683007
3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 129373865
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one
CID 62367113
1-cyclopropyl-3-(2-methylphenyl)propan-1-one
CID 24725657
1-(3-amino-5-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 79994133
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride
CID 119520075
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038
1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639941

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one (CID 63764546) is 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one is Cc1ccccc1CCC(=O)N1C2CCC1CC(Cl)C2.
What is the InChIKey of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one?
The InChIKey is YKDDHKHREZZAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO/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,6-11H2,1H3.
What are the key properties of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one?
1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one has a molecular weight of 291.82 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 63764546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).