3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C14H20N2O2 — CID 103313456

IUPAC3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC(C)CONC1CCc2ccccc2NC1=O
InChIInChI=1S/C14H20N2O2/c1-10(2)9-18-16-13-8-7-11-5-3-4-6-12(11)15-14(13)17/h3-6,10,13,16H,7-9H2,1-2H3,(H,15,17)
InChIKeyDEGSAPIRMNGOKU-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.12
Rot. Bonds4

About 3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313456) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313456
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC(C)CONC1CCc2ccccc2NC1=O
InChIInChI=1S/C14H20N2O2/c1-10(2)9-18-16-13-8-7-11-5-3-4-6-12(11)15-14(13)17/h3-6,10,13,16H,7-9H2,1-2H3,(H,15,17)
InChIKeyDEGSAPIRMNGOKU-UHFFFAOYSA-N
XLogP2.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313556
3-(3-methylbutylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313077
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313241
(3R)-3-[[(1S)-1-phenylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 10493022
3-[[(1S)-1-cyclopentylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313430
3-[[(1S)-1-cyclohexylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313428
2-methyl-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]propanamide
CID 103313209
3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313566
3-(3-ethoxypropylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313115
3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313341
3-(2-butoxyethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313208
3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 66971958

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313456) is 3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is CC(C)CONC1CCc2ccccc2NC1=O.
What is the InChIKey of 3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is DEGSAPIRMNGOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(2)9-18-16-13-8-7-11-5-3-4-6-12(11)15-14(13)17/h3-6,10,13,16H,7-9H2,1-2H3,(H,15,17).
What are the key properties of 3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 248.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).