1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one

C15H20ClNO — CID 69152414

IUPAC1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)CN(CCCCl)CC2
InChIInChI=1S/C15H20ClNO/c1-2-15(18)13-5-4-12-6-9-17(8-3-7-16)11-14(12)10-13/h4-5,10H,2-3,6-9,11H2,1H3
InChIKeyVNYVTRDTEIYTAS-UHFFFAOYSA-N
MW265.78 g/mol
LogP3.27
Rot. Bonds5

About 1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one

1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one (PubChem CID 69152414) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one
PubChem CID69152414
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)CN(CCCCl)CC2
InChIInChI=1S/C15H20ClNO/c1-2-15(18)13-5-4-12-6-9-17(8-3-7-16)11-14(12)10-13/h4-5,10H,2-3,6-9,11H2,1H3
InChIKeyVNYVTRDTEIYTAS-UHFFFAOYSA-N
XLogP3.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582407
2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 18176535
3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82581927
2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 114528797
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one
CID 57403265
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582429
1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone
CID 82163868
propan-2-yl 2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 170959483
3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride
CID 141108484
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
methyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 67164447

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one?
The IUPAC name of 1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one (CID 69152414) is 1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one.
What is the SMILES notation for 1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one?
The canonical SMILES for 1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one is CCC(=O)c1ccc2c(c1)CN(CCCCl)CC2.
What is the InChIKey of 1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one?
The InChIKey is VNYVTRDTEIYTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-2-15(18)13-5-4-12-6-9-17(8-3-7-16)11-14(12)10-13/h4-5,10H,2-3,6-9,11H2,1H3.
What are the key properties of 1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one?
1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one has a molecular weight of 265.78 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one is sourced from PubChem (CID 69152414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).