1-[(3R,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine

C19H23NO2 — CID 44587473

IUPAC1-[(3R,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
SMILESCCc1ccccc1O[C@H]1c2ccccc2CO[C@@H]1CNC
InChIInChI=1S/C19H23NO2/c1-3-14-8-5-7-11-17(14)22-19-16-10-6-4-9-15(16)13-21-18(19)12-20-2/h4-11,18-20H,3,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyOBPAJKUDOWNRDR-MOPGFXCFSA-N
MW297.40 g/mol
LogP3.49
Rot. Bonds5

About 1-[(3R,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine

1-[(3R,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine (PubChem CID 44587473) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[(3R,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3R,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
PubChem CID44587473
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name1-[(3R,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
SMILESCCc1ccccc1O[C@H]1c2ccccc2CO[C@@H]1CNC
InChIInChI=1S/C19H23NO2/c1-3-14-8-5-7-11-17(14)22-19-16-10-6-4-9-15(16)13-21-18(19)12-20-2/h4-11,18-20H,3,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyOBPAJKUDOWNRDR-MOPGFXCFSA-N
XLogP3.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3R,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine (CID 44587473) is 1-[(3R,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3R,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3R,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine is CCc1ccccc1O[C@H]1c2ccccc2CO[C@@H]1CNC.
What is the InChIKey of 1-[(3R,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The InChIKey is OBPAJKUDOWNRDR-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H23NO2/c1-3-14-8-5-7-11-17(14)22-19-16-10-6-4-9-15(16)13-21-18(19)12-20-2/h4-11,18-20H,3,12-13H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
1-[(3R,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine has a molecular weight of 297.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-(2-ethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine is sourced from PubChem (CID 44587473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).