1-[(3-methylphenoxy)methyl]-3,4-dihydroisoquinoline

C17H17NO — CID 15956597

IUPAC1-[(3-methylphenoxy)methyl]-3,4-dihydroisoquinoline
SMILESCc1cccc(OCC2=NCCc3ccccc32)c1
InChIInChI=1S/C17H17NO/c1-13-5-4-7-15(11-13)19-12-17-16-8-3-2-6-14(16)9-10-18-17/h2-8,11H,9-10,12H2,1H3
InChIKeyNFDCDMNAXJOOSO-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.42
Rot. Bonds3

About 1-[(3-methylphenoxy)methyl]-3,4-dihydroisoquinoline

1-[(3-methylphenoxy)methyl]-3,4-dihydroisoquinoline (PubChem CID 15956597) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(3-methylphenoxy)methyl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-[(3-methylphenoxy)methyl]-3,4-dihydroisoquinoline
PubChem CID15956597
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name1-[(3-methylphenoxy)methyl]-3,4-dihydroisoquinoline
SMILESCc1cccc(OCC2=NCCc3ccccc32)c1
InChIInChI=1S/C17H17NO/c1-13-5-4-7-15(11-13)19-12-17-16-8-3-2-6-14(16)9-10-18-17/h2-8,11H,9-10,12H2,1H3
InChIKeyNFDCDMNAXJOOSO-UHFFFAOYSA-N
XLogP3.42
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenoxy)methyl]-3,4-dihydroisoquinoline?
The IUPAC name of 1-[(3-methylphenoxy)methyl]-3,4-dihydroisoquinoline (CID 15956597) is 1-[(3-methylphenoxy)methyl]-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-[(3-methylphenoxy)methyl]-3,4-dihydroisoquinoline?
The canonical SMILES for 1-[(3-methylphenoxy)methyl]-3,4-dihydroisoquinoline is Cc1cccc(OCC2=NCCc3ccccc32)c1.
What is the InChIKey of 1-[(3-methylphenoxy)methyl]-3,4-dihydroisoquinoline?
The InChIKey is NFDCDMNAXJOOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-13-5-4-7-15(11-13)19-12-17-16-8-3-2-6-14(16)9-10-18-17/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 1-[(3-methylphenoxy)methyl]-3,4-dihydroisoquinoline?
1-[(3-methylphenoxy)methyl]-3,4-dihydroisoquinoline has a molecular weight of 251.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenoxy)methyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 15956597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).