(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethanamine;iodomethane

C23H31IN2O — CID 157100368

IUPAC(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethanamine;iodomethane
SMILESCI.C[C@H](N)c1ccc(CN2CCc3c(cccc3OC3CCC3)C2)cc1
InChIInChI=1S/C22H28N2O.CH3I/c1-16(23)18-10-8-17(9-11-18)14-24-13-12-21-19(15-24)4-2-7-22(21)25-20-5-3-6-20;1-2/h2,4,7-11,16,20H,3,5-6,12-15,23H2,1H3;1H3/t16-;/m0./s1
InChIKeyAFRSRIREYAZMSH-NTISSMGPSA-N
MW478.42 g/mol
LogP5.25
Rot. Bonds5

About (1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethanamine;iodomethane

(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethanamine;iodomethane (PubChem CID 157100368) has the molecular formula C23H31IN2O and a molecular weight of 478.42 g/mol. Its IUPAC name is (1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethanamine;iodomethane.

Molecular Properties

Compound Name(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethanamine;iodomethane
PubChem CID157100368
Molecular FormulaC23H31IN2O
Molecular Weight478.42 g/mol
Exact Mass478.15
IUPAC Name(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethanamine;iodomethane
SMILESCI.C[C@H](N)c1ccc(CN2CCc3c(cccc3OC3CCC3)C2)cc1
InChIInChI=1S/C22H28N2O.CH3I/c1-16(23)18-10-8-17(9-11-18)14-24-13-12-21-19(15-24)4-2-7-22(21)25-20-5-3-6-20;1-2/h2,4,7-11,16,20H,3,5-6,12-15,23H2,1H3;1H3/t16-;/m0./s1
InChIKeyAFRSRIREYAZMSH-NTISSMGPSA-N
XLogP5.25
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethanamine;iodomethane?
The IUPAC name of (1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethanamine;iodomethane (CID 157100368) is (1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethanamine;iodomethane.
What is the SMILES notation for (1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethanamine;iodomethane?
The canonical SMILES for (1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethanamine;iodomethane is CI.C[C@H](N)c1ccc(CN2CCc3c(cccc3OC3CCC3)C2)cc1.
What is the InChIKey of (1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethanamine;iodomethane?
The InChIKey is AFRSRIREYAZMSH-NTISSMGPSA-N. The full InChI is InChI=1S/C22H28N2O.CH3I/c1-16(23)18-10-8-17(9-11-18)14-24-13-12-21-19(15-24)4-2-7-22(21)25-20-5-3-6-20;1-2/h2,4,7-11,16,20H,3,5-6,12-15,23H2,1H3;1H3/t16-;/m0./s1.
What are the key properties of (1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethanamine;iodomethane?
(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethanamine;iodomethane has a molecular weight of 478.42 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethanamine;iodomethane is sourced from PubChem (CID 157100368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).