N-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine

C15H21NO2S — CID 63967269

IUPACN-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
SMILESCOc1cccc2cc(CNCC(C)CSC)oc12
InChIInChI=1S/C15H21NO2S/c1-11(10-19-3)8-16-9-13-7-12-5-4-6-14(17-2)15(12)18-13/h4-7,11,16H,8-10H2,1-3H3
InChIKeyDQYZGEBFBQQZDD-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.53
Rot. Bonds7

About N-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine

N-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine (PubChem CID 63967269) 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]-2-methyl-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
PubChem CID63967269
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC NameN-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
SMILESCOc1cccc2cc(CNCC(C)CSC)oc12
InChIInChI=1S/C15H21NO2S/c1-11(10-19-3)8-16-9-13-7-12-5-4-6-14(17-2)15(12)18-13/h4-7,11,16H,8-10H2,1-3H3
InChIKeyDQYZGEBFBQQZDD-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine (CID 63967269) is N-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine is COc1cccc2cc(CNCC(C)CSC)oc12.
What is the InChIKey of N-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine?
The InChIKey is DQYZGEBFBQQZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11(10-19-3)8-16-9-13-7-12-5-4-6-14(17-2)15(12)18-13/h4-7,11,16H,8-10H2,1-3H3.
What are the key properties of N-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine?
N-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine has a molecular weight of 279.41 g/mol, XLogP of 3.53, 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]-2-methyl-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 63967269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).