1-(5-chloro-1-benzofuran-2-yl)-3-methylsulfanyl-N-propylpropan-1-amine

C15H20ClNOS — CID 105185639

IUPAC1-(5-chloro-1-benzofuran-2-yl)-3-methylsulfanyl-N-propylpropan-1-amine
SMILESCCCNC(CCSC)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C15H20ClNOS/c1-3-7-17-13(6-8-19-2)15-10-11-9-12(16)4-5-14(11)18-15/h4-5,9-10,13,17H,3,6-8H2,1-2H3
InChIKeyKDQSEBZPJZOMBU-UHFFFAOYSA-N
MW297.85 g/mol
LogP4.88
Rot. Bonds7

About 1-(5-chloro-1-benzofuran-2-yl)-3-methylsulfanyl-N-propylpropan-1-amine

1-(5-chloro-1-benzofuran-2-yl)-3-methylsulfanyl-N-propylpropan-1-amine (PubChem CID 105185639) has the molecular formula C15H20ClNOS and a molecular weight of 297.85 g/mol. Its IUPAC name is 1-(5-chloro-1-benzofuran-2-yl)-3-methylsulfanyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(5-chloro-1-benzofuran-2-yl)-3-methylsulfanyl-N-propylpropan-1-amine
PubChem CID105185639
Molecular FormulaC15H20ClNOS
Molecular Weight297.85 g/mol
Exact Mass297.10
IUPAC Name1-(5-chloro-1-benzofuran-2-yl)-3-methylsulfanyl-N-propylpropan-1-amine
SMILESCCCNC(CCSC)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C15H20ClNOS/c1-3-7-17-13(6-8-19-2)15-10-11-9-12(16)4-5-14(11)18-15/h4-5,9-10,13,17H,3,6-8H2,1-2H3
InChIKeyKDQSEBZPJZOMBU-UHFFFAOYSA-N
XLogP4.88
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-1-benzofuran-2-yl)-3-methyl-N-propylpentan-1-amine
CID 105045883
1-(5-chloro-1-benzofuran-2-yl)-N-ethyl-2-methylsulfanylethanamine
CID 114728420
1-(5-chloro-1-benzofuran-2-yl)butylhydrazine
CID 105202028
1-(5-chloro-1-benzofuran-2-yl)-N-propylhexan-3-amine
CID 114733405
1-(5-fluoro-1-benzofuran-2-yl)-4-methyl-N-propylpentan-1-amine
CID 114728136
3-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-1-amine
CID 114735577
1-(5-chloro-1-benzofuran-2-yl)-N-ethyl-4-methoxypentan-1-amine
CID 105185660
1-(5-chloro-1-benzofuran-2-yl)-2-cyclopropyl-N-propylpropan-1-amine
CID 105045970
5-chloro-2-(1-chlorobutyl)-1-benzofuran
CID 130480572
4-(5-chloro-1-benzofuran-2-yl)-N-propylbutan-2-amine
CID 114733353
N-[(5-chloro-1-benzofuran-2-yl)-(1-methylcyclopentyl)methyl]propan-1-amine
CID 105045894
N-[(5-chloro-1-benzofuran-2-yl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine
CID 105185696

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-3-methylsulfanyl-N-propylpropan-1-amine?
The IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-3-methylsulfanyl-N-propylpropan-1-amine (CID 105185639) is 1-(5-chloro-1-benzofuran-2-yl)-3-methylsulfanyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(5-chloro-1-benzofuran-2-yl)-3-methylsulfanyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(5-chloro-1-benzofuran-2-yl)-3-methylsulfanyl-N-propylpropan-1-amine is CCCNC(CCSC)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 1-(5-chloro-1-benzofuran-2-yl)-3-methylsulfanyl-N-propylpropan-1-amine?
The InChIKey is KDQSEBZPJZOMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNOS/c1-3-7-17-13(6-8-19-2)15-10-11-9-12(16)4-5-14(11)18-15/h4-5,9-10,13,17H,3,6-8H2,1-2H3.
What are the key properties of 1-(5-chloro-1-benzofuran-2-yl)-3-methylsulfanyl-N-propylpropan-1-amine?
1-(5-chloro-1-benzofuran-2-yl)-3-methylsulfanyl-N-propylpropan-1-amine has a molecular weight of 297.85 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-benzofuran-2-yl)-3-methylsulfanyl-N-propylpropan-1-amine is sourced from PubChem (CID 105185639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).