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

C18H28N2O — CID 104525742

IUPAC8-[3-methyl-1-(propylamino)butyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCCCNC(CC(C)C)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C18H28N2O/c1-4-9-19-17(11-13(2)3)15-8-7-14-6-5-10-20-18(21)16(14)12-15/h7-8,12-13,17,19H,4-6,9-11H2,1-3H3,(H,20,21)
InChIKeyQPYVHKJSBIUZLH-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.45
Rot. Bonds6

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

8-[3-methyl-1-(propylamino)butyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104525742) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 8-[3-methyl-1-(propylamino)butyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-[3-methyl-1-(propylamino)butyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104525742
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name8-[3-methyl-1-(propylamino)butyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCCCNC(CC(C)C)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C18H28N2O/c1-4-9-19-17(11-13(2)3)15-8-7-14-6-5-10-20-18(21)16(14)12-15/h7-8,12-13,17,19H,4-6,9-11H2,1-3H3,(H,20,21)
InChIKeyQPYVHKJSBIUZLH-UHFFFAOYSA-N
XLogP3.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526177
7-[(2,2-dimethylcyclopropyl)-(propylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 107001262
1-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-N-propylbutan-1-amine
CID 43495458
8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525702
8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526381
8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525386
8-[bromo-(5-ethylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526484
8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525563
8-[amino(7-bicyclo[4.1.0]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525589
8-[bromo-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526501

Frequently Asked Questions

What is the IUPAC name of 8-[3-methyl-1-(propylamino)butyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-[3-methyl-1-(propylamino)butyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104525742) is 8-[3-methyl-1-(propylamino)butyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-[3-methyl-1-(propylamino)butyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-[3-methyl-1-(propylamino)butyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is CCCNC(CC(C)C)c1ccc2c(c1)C(=O)NCCC2.
What is the InChIKey of 8-[3-methyl-1-(propylamino)butyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is QPYVHKJSBIUZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-4-9-19-17(11-13(2)3)15-8-7-14-6-5-10-20-18(21)16(14)12-15/h7-8,12-13,17,19H,4-6,9-11H2,1-3H3,(H,20,21).
What are the key properties of 8-[3-methyl-1-(propylamino)butyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-[3-methyl-1-(propylamino)butyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 288.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-methyl-1-(propylamino)butyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104525742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).