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

C17H26N2O — CID 104525226

IUPAC2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCC(C)(C)NCCCN1CCCc2ccccc2C1=O
InChIInChI=1S/C17H26N2O/c1-17(2,3)18-11-7-13-19-12-6-9-14-8-4-5-10-15(14)16(19)20/h4-5,8,10,18H,6-7,9,11-13H2,1-3H3
InChIKeyCRTSYXCIJHGMJT-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.85
Rot. Bonds4

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

2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 104525226) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID104525226
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCC(C)(C)NCCCN1CCCc2ccccc2C1=O
InChIInChI=1S/C17H26N2O/c1-17(2,3)18-11-7-13-19-12-6-9-14-8-4-5-10-15(14)16(19)20/h4-5,8,10,18H,6-7,9,11-13H2,1-3H3
InChIKeyCRTSYXCIJHGMJT-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
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

2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525155
4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile
CID 113422827
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526917
2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525195
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
2-(2-cyclopropylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422912
2-[2-(2-methylpyrazol-3-yl)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103015506
1-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 61388012
2-[(2R)-2-aminopropyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525202
2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-1-one
CID 115773441
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
2-[2-(2-methylpropoxy)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 106458025

Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one (CID 104525226) is 2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one is CC(C)(C)NCCCN1CCCc2ccccc2C1=O.
What is the InChIKey of 2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is CRTSYXCIJHGMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-17(2,3)18-11-7-13-19-12-6-9-14-8-4-5-10-15(14)16(19)20/h4-5,8,10,18H,6-7,9,11-13H2,1-3H3.
What are the key properties of 2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one?
2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 104525226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).