1-[(3S,4S)-4-(2-ethyl-6-fluorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine

C19H22FNO2 — CID 11949672

IUPAC1-[(3S,4S)-4-(2-ethyl-6-fluorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
SMILESCCc1cccc(F)c1O[C@H]1c2ccccc2CO[C@H]1CNC
InChIInChI=1S/C19H22FNO2/c1-3-13-8-6-10-16(20)18(13)23-19-15-9-5-4-7-14(15)12-22-17(19)11-21-2/h4-10,17,19,21H,3,11-12H2,1-2H3/t17-,19-/m0/s1
InChIKeyBKCSCHQRSOSNPN-HKUYNNGSSA-N
MW315.39 g/mol
LogP3.63
Rot. Bonds5

About 1-[(3S,4S)-4-(2-ethyl-6-fluorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine

1-[(3S,4S)-4-(2-ethyl-6-fluorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine (PubChem CID 11949672) has the molecular formula C19H22FNO2 and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(2-ethyl-6-fluorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3S,4S)-4-(2-ethyl-6-fluorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
PubChem CID11949672
Molecular FormulaC19H22FNO2
Molecular Weight315.39 g/mol
Exact Mass315.16
IUPAC Name1-[(3S,4S)-4-(2-ethyl-6-fluorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
SMILESCCc1cccc(F)c1O[C@H]1c2ccccc2CO[C@H]1CNC
InChIInChI=1S/C19H22FNO2/c1-3-13-8-6-10-16(20)18(13)23-19-15-9-5-4-7-14(15)12-22-17(19)11-21-2/h4-10,17,19,21H,3,11-12H2,1-2H3/t17-,19-/m0/s1
InChIKeyBKCSCHQRSOSNPN-HKUYNNGSSA-N
XLogP3.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(2-ethyl-6-fluorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3S,4S)-4-(2-ethyl-6-fluorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine (CID 11949672) is 1-[(3S,4S)-4-(2-ethyl-6-fluorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3S,4S)-4-(2-ethyl-6-fluorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3S,4S)-4-(2-ethyl-6-fluorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine is CCc1cccc(F)c1O[C@H]1c2ccccc2CO[C@H]1CNC.
What is the InChIKey of 1-[(3S,4S)-4-(2-ethyl-6-fluorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The InChIKey is BKCSCHQRSOSNPN-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H22FNO2/c1-3-13-8-6-10-16(20)18(13)23-19-15-9-5-4-7-14(15)12-22-17(19)11-21-2/h4-10,17,19,21H,3,11-12H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(2-ethyl-6-fluorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
1-[(3S,4S)-4-(2-ethyl-6-fluorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine has a molecular weight of 315.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(2-ethyl-6-fluorophenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine is sourced from PubChem (CID 11949672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).