6-methoxy-N-(2-prop-2-enylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine

C15H21NO2S — CID 103901426

IUPAC6-methoxy-N-(2-prop-2-enylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine
SMILESC=CCSCCNC1CCOc2ccc(OC)cc21
InChIInChI=1S/C15H21NO2S/c1-3-9-19-10-7-16-14-6-8-18-15-5-4-12(17-2)11-13(14)15/h3-5,11,14,16H,1,6-10H2,2H3
InChIKeyXIWYGXKXWPOUEO-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.03
Rot. Bonds7

About 6-methoxy-N-(2-prop-2-enylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine

6-methoxy-N-(2-prop-2-enylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 103901426) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 6-methoxy-N-(2-prop-2-enylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name6-methoxy-N-(2-prop-2-enylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID103901426
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name6-methoxy-N-(2-prop-2-enylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine
SMILESC=CCSCCNC1CCOc2ccc(OC)cc21
InChIInChI=1S/C15H21NO2S/c1-3-9-19-10-7-16-14-6-8-18-15-5-4-12(17-2)11-13(14)15/h3-5,11,14,16H,1,6-10H2,2H3
InChIKeyXIWYGXKXWPOUEO-UHFFFAOYSA-N
XLogP3.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-N-(2-prop-2-enylsulfanylethyl)-2,3-dihydro-1H-inden-1-amine
CID 103901315
6-methoxy-N-(2-methoxyethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43756306
7-methoxy-N-prop-2-enyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 119034586
6-methoxy-N-(4-methylpentyl)-3,4-dihydro-2H-chromen-4-amine
CID 54914211
6-methoxy-N-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-amine
CID 103522678
2-[2-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]ethoxy]ethanol
CID 43771494
6-methoxy-N-(3-methylsulfinylpropyl)-3,4-dihydro-2H-chromen-4-amine
CID 115721100
N'-butan-2-yl-N-(6-methoxy-3,4-dihydro-2H-chromen-4-yl)-N'-methylethane-1,2-diamine
CID 103780845
(2R)-1-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]propan-2-ol
CID 113349398
N-benzyl-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 12851988
N-(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N',N'-dimethylethane-1,2-diamine
CID 126780788
6-methoxy-N-(thian-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 115720011

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-(2-prop-2-enylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 6-methoxy-N-(2-prop-2-enylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine (CID 103901426) is 6-methoxy-N-(2-prop-2-enylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 6-methoxy-N-(2-prop-2-enylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 6-methoxy-N-(2-prop-2-enylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine is C=CCSCCNC1CCOc2ccc(OC)cc21.
What is the InChIKey of 6-methoxy-N-(2-prop-2-enylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is XIWYGXKXWPOUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-3-9-19-10-7-16-14-6-8-18-15-5-4-12(17-2)11-13(14)15/h3-5,11,14,16H,1,6-10H2,2H3.
What are the key properties of 6-methoxy-N-(2-prop-2-enylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine?
6-methoxy-N-(2-prop-2-enylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 279.40 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-(2-prop-2-enylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 103901426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).