1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one

C18H25NO — CID 171947997

IUPAC1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)C1CC2CCCC(C1)N2
InChIInChI=1S/C18H25NO/c20-18(11-4-8-14-6-2-1-3-7-14)15-12-16-9-5-10-17(13-15)19-16/h1-3,6-7,15-17,19H,4-5,8-13H2
InChIKeyNLKNSUQCMWNQMW-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.50
Rot. Bonds5

About 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one

1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one (PubChem CID 171947997) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one
PubChem CID171947997
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)C1CC2CCCC(C1)N2
InChIInChI=1S/C18H25NO/c20-18(11-4-8-14-6-2-1-3-7-14)15-12-16-9-5-10-17(13-15)19-16/h1-3,6-7,15-17,19H,4-5,8-13H2
InChIKeyNLKNSUQCMWNQMW-UHFFFAOYSA-N
XLogP3.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexyl-4-phenylbutan-1-one
CID 11481636
1-(9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one
CID 171937877
1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone
CID 171944857
1-cyclopropyl-3-phenylpropan-1-one
CID 24725607
3-[2-(9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile
CID 171946443
(2S,4R)-1-amino-4-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 70290027
1-(9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one
CID 171938408
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-phenylpropan-1-one
CID 114962878
1-(2,3-dihydro-1H-indol-2-yl)-4-phenylbutan-1-one
CID 116596816
4-phenylbutanoyl chloride
CID 11789865
4-phenyl-N-[[(2R)-pyrrolidin-2-yl]methyl]butanamide
CID 11382839
1-(9-azabicyclo[3.3.1]nonan-3-yl)-5-methylhex-4-en-1-one
CID 171937926

Frequently Asked Questions

What is the IUPAC name of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one?
The IUPAC name of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one (CID 171947997) is 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one is O=C(CCCc1ccccc1)C1CC2CCCC(C1)N2.
What is the InChIKey of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one?
The InChIKey is NLKNSUQCMWNQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c20-18(11-4-8-14-6-2-1-3-7-14)15-12-16-9-5-10-17(13-15)19-16/h1-3,6-7,15-17,19H,4-5,8-13H2.
What are the key properties of 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one?
1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one has a molecular weight of 271.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-azabicyclo[3.3.1]nonan-3-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 171947997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).