1-[(3S,4S)-4-(2-ethenylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine;1-[(3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine

C38H44N2O4 — CID 158513899

IUPAC1-[(3S,4S)-4-(2-ethenylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine;1-[(3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine
SMILESC=Cc1ccccc1O[C@@H]1c2ccccc2OC[C@@H]1CNC.CCc1ccccc1O[C@@H]1c2ccccc2OC[C@@H]1CNC
InChIInChI=1S/C19H23NO2.C19H21NO2/c2*1-3-14-8-4-6-10-17(14)22-19-15(12-20-2)13-21-18-11-7-5-9-16(18)19/h4-11,15,19-20H,3,12-13H2,1-2H3;3-11,15,19-20H,1,12-13H2,2H3/t2*15-,19-/m00/s1
InChIKeyHLJWTKOHXMGQIV-KTLCKZQHSA-N
MW592.78 g/mol
LogP7.27
Rot. Bonds10

About 1-[(3S,4S)-4-(2-ethenylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine;1-[(3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine

1-[(3S,4S)-4-(2-ethenylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine;1-[(3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine (PubChem CID 158513899) has the molecular formula C38H44N2O4 and a molecular weight of 592.78 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(2-ethenylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine;1-[(3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3S,4S)-4-(2-ethenylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine;1-[(3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine
PubChem CID158513899
Molecular FormulaC38H44N2O4
Molecular Weight592.78 g/mol
Exact Mass592.33
IUPAC Name1-[(3S,4S)-4-(2-ethenylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine;1-[(3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine
SMILESC=Cc1ccccc1O[C@@H]1c2ccccc2OC[C@@H]1CNC.CCc1ccccc1O[C@@H]1c2ccccc2OC[C@@H]1CNC
InChIInChI=1S/C19H23NO2.C19H21NO2/c2*1-3-14-8-4-6-10-17(14)22-19-15(12-20-2)13-21-18-11-7-5-9-16(18)19/h4-11,15,19-20H,3,12-13H2,1-2H3;3-11,15,19-20H,1,12-13H2,2H3/t2*15-,19-/m00/s1
InChIKeyHLJWTKOHXMGQIV-KTLCKZQHSA-N
XLogP7.27
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,4S)-4-(2-ethenylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine;1-[(3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(2-ethenylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine;1-[(3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3S,4S)-4-(2-ethenylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine;1-[(3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine (CID 158513899) is 1-[(3S,4S)-4-(2-ethenylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine;1-[(3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3S,4S)-4-(2-ethenylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine;1-[(3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3S,4S)-4-(2-ethenylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine;1-[(3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine is C=Cc1ccccc1O[C@@H]1c2ccccc2OC[C@@H]1CNC.CCc1ccccc1O[C@@H]1c2ccccc2OC[C@@H]1CNC.
What is the InChIKey of 1-[(3S,4S)-4-(2-ethenylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine;1-[(3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine?
The InChIKey is HLJWTKOHXMGQIV-KTLCKZQHSA-N. The full InChI is InChI=1S/C19H23NO2.C19H21NO2/c2*1-3-14-8-4-6-10-17(14)22-19-15(12-20-2)13-21-18-11-7-5-9-16(18)19/h4-11,15,19-20H,3,12-13H2,1-2H3;3-11,15,19-20H,1,12-13H2,2H3/t2*15-,19-/m00/s1.
What are the key properties of 1-[(3S,4S)-4-(2-ethenylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine;1-[(3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine?
1-[(3S,4S)-4-(2-ethenylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine;1-[(3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine has a molecular weight of 592.78 g/mol, XLogP of 7.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(2-ethenylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine;1-[(3S,4S)-4-(2-ethylphenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine is sourced from PubChem (CID 158513899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).