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

C13H16ClNO — CID 39255656

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride
SMILESO=C(Cl)CCCN1CCc2ccccc2C1
InChIInChI=1S/C13H16ClNO/c14-13(16)6-3-8-15-9-7-11-4-1-2-5-12(11)10-15/h1-2,4-5H,3,6-10H2
InChIKeySCQHGWOIUJIXDK-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.59
Rot. Bonds4

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

4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride (PubChem CID 39255656) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride
PubChem CID39255656
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride
SMILESO=C(Cl)CCCN1CCc2ccccc2C1
InChIInChI=1S/C13H16ClNO/c14-13(16)6-3-8-15-9-7-11-4-1-2-5-12(11)10-15/h1-2,4-5H,3,6-10H2
InChIKeySCQHGWOIUJIXDK-UHFFFAOYSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
6-(3,4-dihydro-1H-isoquinolin-2-yl)hexanamide;hydrochloride
CID 21092218
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 583481
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride
CID 99110095
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid
CID 106713887
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
CID 119850084
5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile
CID 60684058

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride (CID 39255656) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride is O=C(Cl)CCCN1CCc2ccccc2C1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride?
The InChIKey is SCQHGWOIUJIXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c14-13(16)6-3-8-15-9-7-11-4-1-2-5-12(11)10-15/h1-2,4-5H,3,6-10H2.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride?
4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride has a molecular weight of 237.73 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride is sourced from PubChem (CID 39255656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).