1-[2-(methylamino)butyl]-4,5-dihydro-3H-1-benzazepin-2-one

C15H22N2O — CID 62041220

IUPAC1-[2-(methylamino)butyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCC(CN1C(=O)CCCc2ccccc21)NC
InChIInChI=1S/C15H22N2O/c1-3-13(16-2)11-17-14-9-5-4-7-12(14)8-6-10-15(17)18/h4-5,7,9,13,16H,3,6,8,10-11H2,1-2H3
InChIKeyZROGYPGGDUVWDJ-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.35
Rot. Bonds4

About 1-[2-(methylamino)butyl]-4,5-dihydro-3H-1-benzazepin-2-one

1-[2-(methylamino)butyl]-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 62041220) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[2-(methylamino)butyl]-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-[2-(methylamino)butyl]-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID62041220
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-[2-(methylamino)butyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCC(CN1C(=O)CCCc2ccccc21)NC
InChIInChI=1S/C15H22N2O/c1-3-13(16-2)11-17-14-9-5-4-7-12(14)8-6-10-15(17)18/h4-5,7,9,13,16H,3,6,8,10-11H2,1-2H3
InChIKeyZROGYPGGDUVWDJ-UHFFFAOYSA-N
XLogP2.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)butyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-[2-(methylamino)butyl]-4,5-dihydro-3H-1-benzazepin-2-one (CID 62041220) is 1-[2-(methylamino)butyl]-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-[2-(methylamino)butyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-[2-(methylamino)butyl]-4,5-dihydro-3H-1-benzazepin-2-one is CCC(CN1C(=O)CCCc2ccccc21)NC.
What is the InChIKey of 1-[2-(methylamino)butyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is ZROGYPGGDUVWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-3-13(16-2)11-17-14-9-5-4-7-12(14)8-6-10-15(17)18/h4-5,7,9,13,16H,3,6,8,10-11H2,1-2H3.
What are the key properties of 1-[2-(methylamino)butyl]-4,5-dihydro-3H-1-benzazepin-2-one?
1-[2-(methylamino)butyl]-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 246.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)butyl]-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 62041220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).