8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

C16H22N2O — CID 104525702

IUPAC8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCNC(c1ccc2c(c1)C(=O)NCCC2)C1CCC1
InChIInChI=1S/C16H22N2O/c1-17-15(12-4-2-5-12)13-8-7-11-6-3-9-18-16(19)14(11)10-13/h7-8,10,12,15,17H,2-6,9H2,1H3,(H,18,19)
InChIKeyFACQJKJDMHLOHS-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.42
Rot. Bonds3

About 8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104525702) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104525702
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCNC(c1ccc2c(c1)C(=O)NCCC2)C1CCC1
InChIInChI=1S/C16H22N2O/c1-17-15(12-4-2-5-12)13-8-7-11-6-3-9-18-16(19)14(11)10-13/h7-8,10,12,15,17H,2-6,9H2,1H3,(H,18,19)
InChIKeyFACQJKJDMHLOHS-UHFFFAOYSA-N
XLogP2.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

8-[methylamino-(5-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525689
7-[methylamino-(2-methylcyclopentyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 107177863
8-[1,4-dioxan-2-yl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525666
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526446
8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526381
8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 107961313
7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525855
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 103165904
8-[amino(7-bicyclo[4.1.0]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525589
5-[cyclobutyl(methylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 43483595

Frequently Asked Questions

What is the IUPAC name of 8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104525702) is 8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is CNC(c1ccc2c(c1)C(=O)NCCC2)C1CCC1.
What is the InChIKey of 8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is FACQJKJDMHLOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-17-15(12-4-2-5-12)13-8-7-11-6-3-9-18-16(19)14(11)10-13/h7-8,10,12,15,17H,2-6,9H2,1H3,(H,18,19).
What are the key properties of 8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 258.37 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104525702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).