1-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one

C17H26N2O — CID 61388012

IUPAC1-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC(C)(C)NCCCN1C(=O)CCCc2ccccc21
InChIInChI=1S/C17H26N2O/c1-17(2,3)18-12-7-13-19-15-10-5-4-8-14(15)9-6-11-16(19)20/h4-5,8,10,18H,6-7,9,11-13H2,1-3H3
InChIKeyFUPDJFZAOCRQDM-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.13
Rot. Bonds4

About 1-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one

1-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 61388012) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID61388012
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC(C)(C)NCCCN1C(=O)CCCc2ccccc21
InChIInChI=1S/C17H26N2O/c1-17(2,3)18-12-7-13-19-15-10-5-4-8-14(15)9-6-11-16(19)20/h4-5,8,10,18H,6-7,9,11-13H2,1-3H3
InChIKeyFUPDJFZAOCRQDM-UHFFFAOYSA-N
XLogP3.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(methylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 61388037
1-(5-chloropentyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 43168521
5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid
CID 43342822
2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525226
1-[(2S)-2-aminopropyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 103934798
1-(2-amino-3,3-dimethylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 43165250
1-(3-ethylsulfanylpropyl)-3,4-dihydroquinolin-2-one
CID 104863706
1-hexyl-3,4-dihydroquinolin-2-one
CID 91805726
N-[2-(2-oxo-3,4-dihydroquinolin-1-yl)ethyl]methanesulfonamide
CID 110729989
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
CID 91474056
1-[3-[2-(1-ethyl-6,7-dihydroinden-1-yl)ethylamino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 142131388
1-(4-hydroxybutyl)-3,4-dihydroquinolin-2-one
CID 43509835

Frequently Asked Questions

What is the IUPAC name of 1-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one (CID 61388012) is 1-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one is CC(C)(C)NCCCN1C(=O)CCCc2ccccc21.
What is the InChIKey of 1-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is FUPDJFZAOCRQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-17(2,3)18-12-7-13-19-15-10-5-4-8-14(15)9-6-11-16(19)20/h4-5,8,10,18H,6-7,9,11-13H2,1-3H3.
What are the key properties of 1-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one?
1-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 274.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 61388012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).