5-butoxy-6-methoxy-1-methyl-3,4-dihydroisoquinoline

C15H21NO2 — CID 3754904

IUPAC5-butoxy-6-methoxy-1-methyl-3,4-dihydroisoquinoline
SMILESCCCCOc1c(OC)ccc2c1CCN=C2C
InChIInChI=1S/C15H21NO2/c1-4-5-10-18-15-13-8-9-16-11(2)12(13)6-7-14(15)17-3/h6-7H,4-5,8-10H2,1-3H3
InChIKeyZHWAVXXPEFAFHP-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.24
Rot. Bonds5

About 5-butoxy-6-methoxy-1-methyl-3,4-dihydroisoquinoline

5-butoxy-6-methoxy-1-methyl-3,4-dihydroisoquinoline (PubChem CID 3754904) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 5-butoxy-6-methoxy-1-methyl-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name5-butoxy-6-methoxy-1-methyl-3,4-dihydroisoquinoline
PubChem CID3754904
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name5-butoxy-6-methoxy-1-methyl-3,4-dihydroisoquinoline
SMILESCCCCOc1c(OC)ccc2c1CCN=C2C
InChIInChI=1S/C15H21NO2/c1-4-5-10-18-15-13-8-9-16-11(2)12(13)6-7-14(15)17-3/h6-7H,4-5,8-10H2,1-3H3
InChIKeyZHWAVXXPEFAFHP-UHFFFAOYSA-N
XLogP3.24
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-butoxy-7-methoxy-1-methyl-3,4-dihydroisoquinoline;hydrochloride
CID 54604976
5-[(4-bromophenyl)methoxy]-1-hexyl-6-methoxy-3,4-dihydroisoquinoline
CID 16751228
4-butoxy-3-methoxy-8,9-dihydro-5H-benzo[7]annulen-9-ol
CID 86027596
1-ethyl-5-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 122650537
6-ethoxy-1-methyl-3,4-dihydroisoquinoline
CID 3029059
1,2-dibutoxy-9H-fluorene;9H-fluorene
CID 158569964
2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol
CID 171784743
1-butoxy-2,3-difluoro-4-methoxybenzene
CID 118933366
3-bromo-4-butoxy-5-methoxybenzenecarbothioamide
CID 7745270
2-butoxy-1,8-difluoro-7-octoxy-9,10-dihydrophenanthrene
CID 21267281
2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene
CID 21267454
2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one
CID 19363480

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-6-methoxy-1-methyl-3,4-dihydroisoquinoline?
The IUPAC name of 5-butoxy-6-methoxy-1-methyl-3,4-dihydroisoquinoline (CID 3754904) is 5-butoxy-6-methoxy-1-methyl-3,4-dihydroisoquinoline.
What is the SMILES notation for 5-butoxy-6-methoxy-1-methyl-3,4-dihydroisoquinoline?
The canonical SMILES for 5-butoxy-6-methoxy-1-methyl-3,4-dihydroisoquinoline is CCCCOc1c(OC)ccc2c1CCN=C2C.
What is the InChIKey of 5-butoxy-6-methoxy-1-methyl-3,4-dihydroisoquinoline?
The InChIKey is ZHWAVXXPEFAFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-5-10-18-15-13-8-9-16-11(2)12(13)6-7-14(15)17-3/h6-7H,4-5,8-10H2,1-3H3.
What are the key properties of 5-butoxy-6-methoxy-1-methyl-3,4-dihydroisoquinoline?
5-butoxy-6-methoxy-1-methyl-3,4-dihydroisoquinoline has a molecular weight of 247.34 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-6-methoxy-1-methyl-3,4-dihydroisoquinoline is sourced from PubChem (CID 3754904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).