[(3S,4S)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine

C17H19NO2 — CID 44593691

IUPAC[(3S,4S)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine
SMILESCc1ccccc1O[C@H]1c2ccccc2CO[C@H]1CN
InChIInChI=1S/C17H19NO2/c1-12-6-2-5-9-15(12)20-17-14-8-4-3-7-13(14)11-19-16(17)10-18/h2-9,16-17H,10-11,18H2,1H3/t16-,17-/m0/s1
InChIKeyBHTUHPLMWNGSLY-IRXDYDNUSA-N
MW269.34 g/mol
LogP2.97
Rot. Bonds3

About [(3S,4S)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine

[(3S,4S)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine (PubChem CID 44593691) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is [(3S,4S)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine.

Molecular Properties

Compound Name[(3S,4S)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine
PubChem CID44593691
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name[(3S,4S)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine
SMILESCc1ccccc1O[C@H]1c2ccccc2CO[C@H]1CN
InChIInChI=1S/C17H19NO2/c1-12-6-2-5-9-15(12)20-17-14-8-4-3-7-13(14)11-19-16(17)10-18/h2-9,16-17H,10-11,18H2,1H3/t16-,17-/m0/s1
InChIKeyBHTUHPLMWNGSLY-IRXDYDNUSA-N
XLogP2.97
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine?
The IUPAC name of [(3S,4S)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine (CID 44593691) is [(3S,4S)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine.
What is the SMILES notation for [(3S,4S)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine?
The canonical SMILES for [(3S,4S)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine is Cc1ccccc1O[C@H]1c2ccccc2CO[C@H]1CN.
What is the InChIKey of [(3S,4S)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine?
The InChIKey is BHTUHPLMWNGSLY-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H19NO2/c1-12-6-2-5-9-15(12)20-17-14-8-4-3-7-13(14)11-19-16(17)10-18/h2-9,16-17H,10-11,18H2,1H3/t16-,17-/m0/s1.
What are the key properties of [(3S,4S)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine?
[(3S,4S)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine has a molecular weight of 269.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]methanamine is sourced from PubChem (CID 44593691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).