1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one

C15H21NO — CID 170701764

IUPAC1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)C1CN(Cc2ccccc2)C1
InChIInChI=1S/C15H21NO/c1-3-12(2)15(17)14-10-16(11-14)9-13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3
InChIKeyNBMBDFRYTHQRPC-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.73
Rot. Bonds5

About 1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one

1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one (PubChem CID 170701764) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one
PubChem CID170701764
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)C1CN(Cc2ccccc2)C1
InChIInChI=1S/C15H21NO/c1-3-12(2)15(17)14-10-16(11-14)9-13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3
InChIKeyNBMBDFRYTHQRPC-UHFFFAOYSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one
CID 59669005
1-(1-benzylpiperidin-3-yl)-2-methylpropan-1-one
CID 82384810
ethyl (2R)-2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]propanoate
CID 175923548
1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67998457
(3R)-1-benzyl-N-propan-2-ylpiperidine-3-carboxamide
CID 93490052
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one
CID 98193939
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
N-(1-benzylazetidin-3-yl)-N-methylacetamide
CID 141369183
(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate
CID 140794849

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one?
The IUPAC name of 1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one (CID 170701764) is 1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one?
The canonical SMILES for 1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one is CCC(C)C(=O)C1CN(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one?
The InChIKey is NBMBDFRYTHQRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-3-12(2)15(17)14-10-16(11-14)9-13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3.
What are the key properties of 1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one?
1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one has a molecular weight of 231.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one is sourced from PubChem (CID 170701764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).