3-butyl-1,7-dimethylisoquinoline

C15H19N — CID 122471104

IUPAC3-butyl-1,7-dimethylisoquinoline
SMILESCCCCc1cc2ccc(C)cc2c(C)n1
InChIInChI=1S/C15H19N/c1-4-5-6-14-10-13-8-7-11(2)9-15(13)12(3)16-14/h7-10H,4-6H2,1-3H3
InChIKeyNFGOFYVSAWENNC-UHFFFAOYSA-N
MW213.32 g/mol
LogP4.19
Rot. Bonds3

About 3-butyl-1,7-dimethylisoquinoline

3-butyl-1,7-dimethylisoquinoline (PubChem CID 122471104) has the molecular formula C15H19N and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-butyl-1,7-dimethylisoquinoline.

Molecular Properties

Compound Name3-butyl-1,7-dimethylisoquinoline
PubChem CID122471104
Molecular FormulaC15H19N
Molecular Weight213.32 g/mol
Exact Mass213.15
IUPAC Name3-butyl-1,7-dimethylisoquinoline
SMILESCCCCc1cc2ccc(C)cc2c(C)n1
InChIInChI=1S/C15H19N/c1-4-5-6-14-10-13-8-7-11(2)9-15(13)12(3)16-14/h7-10H,4-6H2,1-3H3
InChIKeyNFGOFYVSAWENNC-UHFFFAOYSA-N
XLogP4.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,7-dimethylisoquinoline?
The IUPAC name of 3-butyl-1,7-dimethylisoquinoline (CID 122471104) is 3-butyl-1,7-dimethylisoquinoline.
What is the SMILES notation for 3-butyl-1,7-dimethylisoquinoline?
The canonical SMILES for 3-butyl-1,7-dimethylisoquinoline is CCCCc1cc2ccc(C)cc2c(C)n1.
What is the InChIKey of 3-butyl-1,7-dimethylisoquinoline?
The InChIKey is NFGOFYVSAWENNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N/c1-4-5-6-14-10-13-8-7-11(2)9-15(13)12(3)16-14/h7-10H,4-6H2,1-3H3.
What are the key properties of 3-butyl-1,7-dimethylisoquinoline?
3-butyl-1,7-dimethylisoquinoline has a molecular weight of 213.32 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,7-dimethylisoquinoline is sourced from PubChem (CID 122471104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).