1-[4-(methylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentan-1-one

C16H24N2O — CID 22984743

IUPAC1-[4-(methylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentan-1-one
SMILESCCCCC(=O)N1Cc2ccccc2CC(NC)C1
InChIInChI=1S/C16H24N2O/c1-3-4-9-16(19)18-11-14-8-6-5-7-13(14)10-15(12-18)17-2/h5-8,15,17H,3-4,9-12H2,1-2H3
InChIKeyYIBGBTXWJZDMMY-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.35
Rot. Bonds4

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

1-[4-(methylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentan-1-one (PubChem CID 22984743) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-[4-(methylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(methylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentan-1-one
PubChem CID22984743
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-[4-(methylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentan-1-one
SMILESCCCCC(=O)N1Cc2ccccc2CC(NC)C1
InChIInChI=1S/C16H24N2O/c1-3-4-9-16(19)18-11-14-8-6-5-7-13(14)10-15(12-18)17-2/h5-8,15,17H,3-4,9-12H2,1-2H3
InChIKeyYIBGBTXWJZDMMY-UHFFFAOYSA-N
XLogP2.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
2-amino-N-(2,3-dihydro-1H-inden-2-yl)hexanamide
CID 107842684
methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate
CID 46113477
(9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one
CID 155622619
2-amino-N-(1,2,3,4-tetrahydronaphthalen-2-yl)hexanamide
CID 62305097
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739
3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride
CID 119494032
1-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)ethanone
CID 62230150
3-(2,3-dihydro-1H-inden-2-ylamino)azetidine-1-carboxylic acid
CID 68593361
1-[4-(methylamino)piperidin-1-yl]hexan-1-one
CID 60818219
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111558838

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentan-1-one?
The IUPAC name of 1-[4-(methylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentan-1-one (CID 22984743) is 1-[4-(methylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(methylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentan-1-one?
The canonical SMILES for 1-[4-(methylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentan-1-one is CCCCC(=O)N1Cc2ccccc2CC(NC)C1.
What is the InChIKey of 1-[4-(methylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentan-1-one?
The InChIKey is YIBGBTXWJZDMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-3-4-9-16(19)18-11-14-8-6-5-7-13(14)10-15(12-18)17-2/h5-8,15,17H,3-4,9-12H2,1-2H3.
What are the key properties of 1-[4-(methylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentan-1-one?
1-[4-(methylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentan-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]pentan-1-one is sourced from PubChem (CID 22984743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).