2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline

C20H25N — CID 15519083

IUPAC2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCc1ccc2c(c1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C20H25N/c1-2-3-7-17-10-11-20-16-21(13-12-19(20)14-17)15-18-8-5-4-6-9-18/h4-6,8-11,14H,2-3,7,12-13,15-16H2,1H3
InChIKeyLPUHKKXUXSXWRZ-UHFFFAOYSA-N
MW279.43 g/mol
LogP4.59
Rot. Bonds5

About 2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline

2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline (PubChem CID 15519083) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is 2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline
PubChem CID15519083
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC Name2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCc1ccc2c(c1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C20H25N/c1-2-3-7-17-10-11-20-16-21(13-12-19(20)14-17)15-18-8-5-4-6-9-18/h4-6,8-11,14H,2-3,7,12-13,15-16H2,1H3
InChIKeyLPUHKKXUXSXWRZ-UHFFFAOYSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline (CID 15519083) is 2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline is CCCCc1ccc2c(c1)CCN(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is LPUHKKXUXSXWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N/c1-2-3-7-17-10-11-20-16-21(13-12-19(20)14-17)15-18-8-5-4-6-9-18/h4-6,8-11,14H,2-3,7,12-13,15-16H2,1H3.
What are the key properties of 2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline?
2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 279.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 15519083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).