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

C19H23NO2 — CID 44587450

IUPAC1-[(3R,4R)-4-(2,3-dimethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
SMILESCNC[C@H]1OCc2ccccc2[C@H]1Oc1cccc(C)c1C
InChIInChI=1S/C19H23NO2/c1-13-7-6-10-17(14(13)2)22-19-16-9-5-4-8-15(16)12-21-18(19)11-20-3/h4-10,18-20H,11-12H2,1-3H3/t18-,19-/m1/s1
InChIKeyJMYADEOPJFRDDM-RTBURBONSA-N
MW297.40 g/mol
LogP3.54
Rot. Bonds4

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

1-[(3R,4R)-4-(2,3-dimethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine (PubChem CID 44587450) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[(3R,4R)-4-(2,3-dimethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3R,4R)-4-(2,3-dimethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
PubChem CID44587450
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name1-[(3R,4R)-4-(2,3-dimethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
SMILESCNC[C@H]1OCc2ccccc2[C@H]1Oc1cccc(C)c1C
InChIInChI=1S/C19H23NO2/c1-13-7-6-10-17(14(13)2)22-19-16-9-5-4-8-15(16)12-21-18(19)11-20-3/h4-10,18-20H,11-12H2,1-3H3/t18-,19-/m1/s1
InChIKeyJMYADEOPJFRDDM-RTBURBONSA-N
XLogP3.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Dexpropranolol Hydrochloride
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(+-)-4-Hydroxypropranolol
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Indeloxazine
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-(2,3-dimethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3R,4R)-4-(2,3-dimethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine (CID 44587450) is 1-[(3R,4R)-4-(2,3-dimethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3R,4R)-4-(2,3-dimethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3R,4R)-4-(2,3-dimethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine is CNC[C@H]1OCc2ccccc2[C@H]1Oc1cccc(C)c1C.
What is the InChIKey of 1-[(3R,4R)-4-(2,3-dimethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The InChIKey is JMYADEOPJFRDDM-RTBURBONSA-N. The full InChI is InChI=1S/C19H23NO2/c1-13-7-6-10-17(14(13)2)22-19-16-9-5-4-8-15(16)12-21-18(19)11-20-3/h4-10,18-20H,11-12H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-(2,3-dimethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
1-[(3R,4R)-4-(2,3-dimethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine has a molecular weight of 297.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-(2,3-dimethylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine is sourced from PubChem (CID 44587450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).