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

C17H18ClNO2 — CID 44587448

IUPAC1-[(3R,4R)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
SMILESCNC[C@H]1OCc2ccccc2[C@H]1Oc1ccccc1Cl
InChIInChI=1S/C17H18ClNO2/c1-19-10-16-17(21-15-9-5-4-8-14(15)18)13-7-3-2-6-12(13)11-20-16/h2-9,16-17,19H,10-11H2,1H3/t16-,17-/m1/s1
InChIKeyWINONEAFBRSOAL-IAGOWNOFSA-N
MW303.79 g/mol
LogP3.58
Rot. Bonds4

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

1-[(3R,4R)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine (PubChem CID 44587448) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-[(3R,4R)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3R,4R)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
PubChem CID44587448
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name1-[(3R,4R)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
SMILESCNC[C@H]1OCc2ccccc2[C@H]1Oc1ccccc1Cl
InChIInChI=1S/C17H18ClNO2/c1-19-10-16-17(21-15-9-5-4-8-14(15)18)13-7-3-2-6-12(13)11-20-16/h2-9,16-17,19H,10-11H2,1H3/t16-,17-/m1/s1
InChIKeyWINONEAFBRSOAL-IAGOWNOFSA-N
XLogP3.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3R,4R)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine (CID 44587448) is 1-[(3R,4R)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3R,4R)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3R,4R)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine is CNC[C@H]1OCc2ccccc2[C@H]1Oc1ccccc1Cl.
What is the InChIKey of 1-[(3R,4R)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The InChIKey is WINONEAFBRSOAL-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-19-10-16-17(21-15-9-5-4-8-14(15)18)13-7-3-2-6-12(13)11-20-16/h2-9,16-17,19H,10-11H2,1H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
1-[(3R,4R)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine has a molecular weight of 303.79 g/mol, XLogP of 3.58, 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-chlorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine is sourced from PubChem (CID 44587448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).