2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride

C13H16ClNO — CID 39255650

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride
SMILESCC(C)(C(=O)Cl)N1CCc2ccccc2C1
InChIInChI=1S/C13H16ClNO/c1-13(2,12(14)16)15-8-7-10-5-3-4-6-11(10)9-15/h3-6H,7-9H2,1-2H3
InChIKeyCVWZJLKBWZCKIY-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.59
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride

2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride (PubChem CID 39255650) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride
PubChem CID39255650
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride
SMILESCC(C)(C(=O)Cl)N1CCc2ccccc2C1
InChIInChI=1S/C13H16ClNO/c1-13(2,12(14)16)15-8-7-10-5-3-4-6-11(10)9-15/h3-6H,7-9H2,1-2H3
InChIKeyCVWZJLKBWZCKIY-UHFFFAOYSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline
CID 167068168
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea
CID 112840167
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504846
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide;dihydrochloride
CID 119850045
3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one
CID 63152667
N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2942390
1-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]cyclohexane-1-carboxamide
CID 119850054
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide
CID 119850056
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834313
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride (CID 39255650) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride is CC(C)(C(=O)Cl)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride?
The InChIKey is CVWZJLKBWZCKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-13(2,12(14)16)15-8-7-10-5-3-4-6-11(10)9-15/h3-6H,7-9H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride has a molecular weight of 237.73 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride is sourced from PubChem (CID 39255650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).