2-[4-(4-methoxyphenyl)butan-2-yl]-3,4-dihydro-1H-isoquinoline

C20H25NO — CID 3733992

IUPAC2-[4-(4-methoxyphenyl)butan-2-yl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(CCC(C)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H25NO/c1-16(7-8-17-9-11-20(22-2)12-10-17)21-14-13-18-5-3-4-6-19(18)15-21/h3-6,9-12,16H,7-8,13-15H2,1-2H3
InChIKeyVDYGGVFOPQAMIV-UHFFFAOYSA-N
MW295.43 g/mol
LogP4.07
Rot. Bonds5

About 2-[4-(4-methoxyphenyl)butan-2-yl]-3,4-dihydro-1H-isoquinoline

2-[4-(4-methoxyphenyl)butan-2-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 3733992) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)butan-2-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)butan-2-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID3733992
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC Name2-[4-(4-methoxyphenyl)butan-2-yl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(CCC(C)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H25NO/c1-16(7-8-17-9-11-20(22-2)12-10-17)21-14-13-18-5-3-4-6-19(18)15-21/h3-6,9-12,16H,7-8,13-15H2,1-2H3
InChIKeyVDYGGVFOPQAMIV-UHFFFAOYSA-N
XLogP4.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)butan-2-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-(4-methoxyphenyl)butan-2-yl]-3,4-dihydro-1H-isoquinoline (CID 3733992) is 2-[4-(4-methoxyphenyl)butan-2-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)butan-2-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-(4-methoxyphenyl)butan-2-yl]-3,4-dihydro-1H-isoquinoline is COc1ccc(CCC(C)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)butan-2-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is VDYGGVFOPQAMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO/c1-16(7-8-17-9-11-20(22-2)12-10-17)21-14-13-18-5-3-4-6-19(18)15-21/h3-6,9-12,16H,7-8,13-15H2,1-2H3.
What are the key properties of 2-[4-(4-methoxyphenyl)butan-2-yl]-3,4-dihydro-1H-isoquinoline?
2-[4-(4-methoxyphenyl)butan-2-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 295.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)butan-2-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3733992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).