3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H24N2O2 — CID 103312971

IUPAC3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCC(CC)(CN)OC1CCc2ccccc2NC1=O
InChIInChI=1S/C16H24N2O2/c1-3-16(4-2,11-17)20-14-10-9-12-7-5-6-8-13(12)18-15(14)19/h5-8,14H,3-4,9-11,17H2,1-2H3,(H,18,19)
InChIKeyPAVHYTVBTWBFSG-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.47
Rot. Bonds5

About 3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103312971) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103312971
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCC(CC)(CN)OC1CCc2ccccc2NC1=O
InChIInChI=1S/C16H24N2O2/c1-3-16(4-2,11-17)20-14-10-9-12-7-5-6-8-13(12)18-15(14)19/h5-8,14H,3-4,9-11,17H2,1-2H3,(H,18,19)
InChIKeyPAVHYTVBTWBFSG-UHFFFAOYSA-N
XLogP2.47
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312969
3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314556
ethyl 2-[methyl-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]acetate
CID 103313878
3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313850
3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107661976
ethyl 2-amino-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetate
CID 70123988
3-amino-3,4-dihydro-1H-quinolin-2-one;hydroiodide
CID 17234022
3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312997
3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312992
3-amino-3-methyl-N-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]butanamide
CID 18651454
3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313648
3-[azetidin-3-yl(ethyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313807

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103312971) is 3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CCC(CC)(CN)OC1CCc2ccccc2NC1=O.
What is the InChIKey of 3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is PAVHYTVBTWBFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-16(4-2,11-17)20-14-10-9-12-7-5-6-8-13(12)18-15(14)19/h5-8,14H,3-4,9-11,17H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 276.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103312971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).