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

C17H27N — CID 59001097

IUPAC2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline
SMILESCC(C)CCCCCN1CCc2ccccc2C1
InChIInChI=1S/C17H27N/c1-15(2)8-4-3-7-12-18-13-11-16-9-5-6-10-17(16)14-18/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3
InChIKeyQFCWZYQRNZAZBH-UHFFFAOYSA-N
MW245.41 g/mol
LogP4.26
Rot. Bonds6

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

2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 59001097) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline
PubChem CID59001097
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline
SMILESCC(C)CCCCCN1CCc2ccccc2C1
InChIInChI=1S/C17H27N/c1-15(2)8-4-3-7-12-18-13-11-16-9-5-6-10-17(16)14-18/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3
InChIKeyQFCWZYQRNZAZBH-UHFFFAOYSA-N
XLogP4.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029138
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
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)pentan-1-amine
CID 62424621
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)butan-1-amine
CID 55070080
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 93302066
5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile
CID 60684058
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
6-(3,4-dihydro-1H-isoquinolin-2-yl)hexanamide;hydrochloride
CID 21092218
7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid
CID 22662959

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline (CID 59001097) is 2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline is CC(C)CCCCCN1CCc2ccccc2C1.
What is the InChIKey of 2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is QFCWZYQRNZAZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N/c1-15(2)8-4-3-7-12-18-13-11-16-9-5-6-10-17(16)14-18/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3.
What are the key properties of 2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline?
2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 245.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 59001097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).