3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one

C14H21NO — CID 22392904

IUPAC3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one
SMILESCC(C)CN1CCC2CCC=CC2=CC1=O
InChIInChI=1S/C14H21NO/c1-11(2)10-15-8-7-12-5-3-4-6-13(12)9-14(15)16/h4,6,9,11-12H,3,5,7-8,10H2,1-2H3
InChIKeyJIYDIRYCTRDMBN-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.77
Rot. Bonds2

About 3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one

3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one (PubChem CID 22392904) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one
PubChem CID22392904
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one
SMILESCC(C)CN1CCC2CCC=CC2=CC1=O
InChIInChI=1S/C14H21NO/c1-11(2)10-15-8-7-12-5-3-4-6-13(12)9-14(15)16/h4,6,9,11-12H,3,5,7-8,10H2,1-2H3
InChIKeyJIYDIRYCTRDMBN-UHFFFAOYSA-N
XLogP2.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 56659508
(2E)-5,9-dimethyl-1-piperidin-1-yldeca-2,8-dien-1-one
CID 12575259
(2E,4E)-N,N-diethyl-3,7,11-trimethyldodeca-2,4,10-trienamide
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(E)-1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperidin-1-yl]but-2-en-1-one
CID 130216716
(Z)-5-ethyl-2-[(1E)-1-fluorobuta-1,3-dienyl]-1-piperidin-1-yloct-2-en-1-one
CID 143900181
1-[3-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]piperidin-1-yl]ethanone
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N-(2-fluoroethyl)-N-methyl-4-propan-2-ylcyclohexa-1,5-diene-1-carboxamide
CID 155197701
(1R,4R)-4-ethenyl-9-azatricyclo[7.5.0.01,6]tetradeca-2,6,13-trien-8-one
CID 71492162
6-(2-Cyclohex-3-en-1-ylethyl)-1,4-dimethylpyridin-2-one
CID 135058426
(2Z,4E)-5-cyclohexyl-2-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 176436033
(2Z,4E)-5-cyclohexyl-3-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one?
The IUPAC name of 3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one (CID 22392904) is 3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one.
What is the SMILES notation for 3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one?
The canonical SMILES for 3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one is CC(C)CN1CCC2CCC=CC2=CC1=O.
What is the InChIKey of 3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one?
The InChIKey is JIYDIRYCTRDMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-11(2)10-15-8-7-12-5-3-4-6-13(12)9-14(15)16/h4,6,9,11-12H,3,5,7-8,10H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one?
3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one has a molecular weight of 219.33 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 22392904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).