N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylsulfanylbutan-2-amine

C15H21NO2S — CID 115899996

IUPACN-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCc1cc2cccc(OC)c2o1
InChIInChI=1S/C15H21NO2S/c1-4-12(10-19-3)16-9-13-8-11-6-5-7-14(17-2)15(11)18-13/h5-8,12,16H,4,9-10H2,1-3H3
InChIKeyCMALWUYFYIHZHN-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.67
Rot. Bonds7

About N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylsulfanylbutan-2-amine

N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylsulfanylbutan-2-amine (PubChem CID 115899996) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylsulfanylbutan-2-amine
PubChem CID115899996
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC NameN-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCc1cc2cccc(OC)c2o1
InChIInChI=1S/C15H21NO2S/c1-4-12(10-19-3)16-9-13-8-11-6-5-7-14(17-2)15(11)18-13/h5-8,12,16H,4,9-10H2,1-3H3
InChIKeyCMALWUYFYIHZHN-UHFFFAOYSA-N
XLogP3.67
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(7-methoxy-1-benzofuran-2-yl)methylamino]butan-1-ol
CID 113352580
3-ethyl-N-[(7-methoxy-1-benzofuran-2-yl)methyl]pentan-2-amine
CID 63843448
N-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 63967269
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-methylsulfanylbutan-2-amine
CID 115906657
N-methoxy-1-(7-methoxy-1-benzofuran-2-yl)methanamine
CID 82707164
4-methoxy-N-[(7-methoxy-1-benzofuran-2-yl)methyl]butan-2-amine
CID 62732794
(1R)-1-(4-fluorophenyl)-N-[(7-methoxy-1-benzofuran-2-yl)methyl]ethanamine
CID 39965978
methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate
CID 60781620
N-[(2,3-dimethoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899869
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115905866
N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-thiophen-2-ylpropan-2-amine
CID 43432802
N'-[(7-methoxy-1-benzofuran-2-yl)methyl]ethane-1,2-diamine
CID 19886076

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylsulfanylbutan-2-amine (CID 115899996) is N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylsulfanylbutan-2-amine is CCC(CSC)NCc1cc2cccc(OC)c2o1.
What is the InChIKey of N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylsulfanylbutan-2-amine?
The InChIKey is CMALWUYFYIHZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-4-12(10-19-3)16-9-13-8-11-6-5-7-14(17-2)15(11)18-13/h5-8,12,16H,4,9-10H2,1-3H3.
What are the key properties of N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylsulfanylbutan-2-amine?
N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylsulfanylbutan-2-amine has a molecular weight of 279.41 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115899996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).