3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline

C20H25NO — CID 156649495

IUPAC3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(OCCCN2Cc3ccccc3CC2C)cc1
InChIInChI=1S/C20H25NO/c1-16-8-10-20(11-9-16)22-13-5-12-21-15-19-7-4-3-6-18(19)14-17(21)2/h3-4,6-11,17H,5,12-15H2,1-2H3
InChIKeyVUEQIPFQDLWGHD-UHFFFAOYSA-N
MW295.43 g/mol
LogP4.21
Rot. Bonds5

About 3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline

3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 156649495) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline
PubChem CID156649495
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC Name3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(OCCCN2Cc3ccccc3CC2C)cc1
InChIInChI=1S/C20H25NO/c1-16-8-10-20(11-9-16)22-13-5-12-21-15-19-7-4-3-6-18(19)14-17(21)2/h3-4,6-11,17H,5,12-15H2,1-2H3
InChIKeyVUEQIPFQDLWGHD-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline (CID 156649495) is 3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline is Cc1ccc(OCCCN2Cc3ccccc3CC2C)cc1.
What is the InChIKey of 3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is VUEQIPFQDLWGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO/c1-16-8-10-20(11-9-16)22-13-5-12-21-15-19-7-4-3-6-18(19)14-17(21)2/h3-4,6-11,17H,5,12-15H2,1-2H3.
What are the key properties of 3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline?
3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 295.43 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 156649495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).