1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine

C23H30N2O — CID 166719003

IUPAC1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(CN2CCc3cc(OCC4CCC4)ccc3C2)cc1
InChIInChI=1S/C23H30N2O/c1-24-14-18-5-7-19(8-6-18)15-25-12-11-21-13-23(10-9-22(21)16-25)26-17-20-3-2-4-20/h5-10,13,20,24H,2-4,11-12,14-17H2,1H3
InChIKeyJLJJICYYRWIGKN-UHFFFAOYSA-N
MW350.51 g/mol
LogP4.14
Rot. Bonds7

About 1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine

1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine (PubChem CID 166719003) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine
PubChem CID166719003
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(CN2CCc3cc(OCC4CCC4)ccc3C2)cc1
InChIInChI=1S/C23H30N2O/c1-24-14-18-5-7-19(8-6-18)15-25-12-11-21-13-23(10-9-22(21)16-25)26-17-20-3-2-4-20/h5-10,13,20,24H,2-4,11-12,14-17H2,1H3
InChIKeyJLJJICYYRWIGKN-UHFFFAOYSA-N
XLogP4.14
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine (CID 166719003) is 1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine is CNCc1ccc(CN2CCc3cc(OCC4CCC4)ccc3C2)cc1.
What is the InChIKey of 1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine?
The InChIKey is JLJJICYYRWIGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O/c1-24-14-18-5-7-19(8-6-18)15-25-12-11-21-13-23(10-9-22(21)16-25)26-17-20-3-2-4-20/h5-10,13,20,24H,2-4,11-12,14-17H2,1H3.
What are the key properties of 1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine?
1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine has a molecular weight of 350.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 166719003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).