2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline

C15H22ClN — CID 62227824

IUPAC2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
SMILESClCCCCCCN1CCc2ccccc2C1
InChIInChI=1S/C15H22ClN/c16-10-5-1-2-6-11-17-12-9-14-7-3-4-8-15(14)13-17/h3-4,7-8H,1-2,5-6,9-13H2
InChIKeyAYCQOJUDGXDHQA-UHFFFAOYSA-N
MW251.80 g/mol
LogP3.84
Rot. Bonds6

About 2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline

2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 62227824) has the molecular formula C15H22ClN and a molecular weight of 251.80 g/mol. Its IUPAC name is 2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
PubChem CID62227824
Molecular FormulaC15H22ClN
Molecular Weight251.80 g/mol
Exact Mass251.14
IUPAC Name2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
SMILESClCCCCCCN1CCc2ccccc2C1
InChIInChI=1S/C15H22ClN/c16-10-5-1-2-6-11-17-12-9-14-7-3-4-8-15(14)13-17/h3-4,7-8H,1-2,5-6,9-13H2
InChIKeyAYCQOJUDGXDHQA-UHFFFAOYSA-N
XLogP3.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_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
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride
CID 39255656
2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline
CID 59001097
6-(3,4-dihydro-1H-isoquinolin-2-yl)hexanamide;hydrochloride
CID 21092218
5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile
CID 60684058
2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione
CID 71606440
3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride
CID 99110095
3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 105343804
2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline
CID 3340858

Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline (CID 62227824) is 2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline is ClCCCCCCN1CCc2ccccc2C1.
What is the InChIKey of 2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is AYCQOJUDGXDHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN/c16-10-5-1-2-6-11-17-12-9-14-7-3-4-8-15(14)13-17/h3-4,7-8H,1-2,5-6,9-13H2.
What are the key properties of 2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline?
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 251.80 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 62227824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).