2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone

C14H18ClNO — CID 166408913

IUPAC2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
SMILESCC1(C)CN(C(=O)CCl)CCc2ccccc21
InChIInChI=1S/C14H18ClNO/c1-14(2)10-16(13(17)9-15)8-7-11-5-3-4-6-12(11)14/h3-6H,7-10H2,1-2H3
InChIKeyJKKSOFXCBVVRET-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.59
Rot. Bonds1

About 2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone

2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone (PubChem CID 166408913) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
PubChem CID166408913
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
SMILESCC1(C)CN(C(=O)CCl)CCc2ccccc21
InChIInChI=1S/C14H18ClNO/c1-14(2)10-16(13(17)9-15)8-7-11-5-3-4-6-12(11)14/h3-6H,7-10H2,1-2H3
InChIKeyJKKSOFXCBVVRET-UHFFFAOYSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 138058376
2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone
CID 166408836
3,5,5-trimethyl-2,4-dihydro-1H-3-benzazepine
CID 58529230
(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 136558435
1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one
CID 142480222
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide
CID 136552974
1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone
CID 122159359
iodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 143581392
2-amino-1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)propan-1-one
CID 83626790
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline
CID 142046783
3'-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione;hydrochloride
CID 120806842

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone?
The IUPAC name of 2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone (CID 166408913) is 2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone is CC1(C)CN(C(=O)CCl)CCc2ccccc21.
What is the InChIKey of 2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone?
The InChIKey is JKKSOFXCBVVRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-14(2)10-16(13(17)9-15)8-7-11-5-3-4-6-12(11)14/h3-6H,7-10H2,1-2H3.
What are the key properties of 2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone?
2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone has a molecular weight of 251.76 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 166408913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).