2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one

C17H24N2O — CID 103072998

IUPAC2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESC=C(CNCCC)CN1CCCc2ccccc2C1=O
InChIInChI=1S/C17H24N2O/c1-3-10-18-12-14(2)13-19-11-6-8-15-7-4-5-9-16(15)17(19)20/h4-5,7,9,18H,2-3,6,8,10-13H2,1H3
InChIKeyPLINGIGQLOEXDJ-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.63
Rot. Bonds6

About 2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one

2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 103072998) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID103072998
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESC=C(CNCCC)CN1CCCc2ccccc2C1=O
InChIInChI=1S/C17H24N2O/c1-3-10-18-12-14(2)13-19-11-6-8-15-7-4-5-9-16(15)17(19)20/h4-5,7,9,18H,2-3,6,8,10-13H2,1H3
InChIKeyPLINGIGQLOEXDJ-UHFFFAOYSA-N
XLogP2.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103065874
2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid
CID 104525086
2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide
CID 104526742
2-[2-cyclopropyl-2-(propylamino)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525240
(Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid
CID 113422755
2,2-dimethyl-3-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)propanehydrazide
CID 104526869
2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422849
2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525226
2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422900
2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526087
2-[(2R)-2-aminopropyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525202
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526917

Frequently Asked Questions

What is the IUPAC name of 2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one (CID 103072998) is 2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one is C=C(CNCCC)CN1CCCc2ccccc2C1=O.
What is the InChIKey of 2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is PLINGIGQLOEXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-3-10-18-12-14(2)13-19-11-6-8-15-7-4-5-9-16(15)17(19)20/h4-5,7,9,18H,2-3,6,8,10-13H2,1H3.
What are the key properties of 2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one?
2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 272.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(propylaminomethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 103072998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).