1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine

C16H22ClNOS — CID 114728971

IUPAC1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
SMILESCCNC(CSCC(C)C)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C16H22ClNOS/c1-4-18-14(10-20-9-11(2)3)15-8-12-6-5-7-13(17)16(12)19-15/h5-8,11,14,18H,4,9-10H2,1-3H3
InChIKeyCLNHASFGIUCDEE-UHFFFAOYSA-N
MW311.88 g/mol
LogP5.13
Rot. Bonds7

About 1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine

1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine (PubChem CID 114728971) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is 1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
PubChem CID114728971
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC Name1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
SMILESCCNC(CSCC(C)C)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C16H22ClNOS/c1-4-18-14(10-20-9-11(2)3)15-8-12-6-5-7-13(17)16(12)19-15/h5-8,11,14,18H,4,9-10H2,1-3H3
InChIKeyCLNHASFGIUCDEE-UHFFFAOYSA-N
XLogP5.13
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.88
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-3-methylbutan-1-amine
CID 114727840
1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-4-methylpentan-1-amine
CID 114728128
N-[1-(7-chloro-1-benzofuran-2-yl)-2-methylsulfanylethyl]propan-1-amine
CID 114728426
1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-N',N'-dimethylpropane-1,3-diamine
CID 114730512
1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 105048673
4-(7-chloro-1-benzofuran-2-yl)-N-ethylpentan-2-amine
CID 114733575
N-methyl-1-(7-methyl-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanamine
CID 114728964
1-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-N-ethylpropan-1-amine
CID 105048494
1-(7-chloro-1-benzofuran-2-yl)-N-methylbutan-1-amine
CID 65440764
N-[(7-chloro-1-benzofuran-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105048624
1-(7-chloro-1-benzofuran-2-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 114728053
N-ethyl-1-(furan-2-yl)-2-(2-methylpropylsulfanyl)ethanamine
CID 65135418

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine?
The IUPAC name of 1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine (CID 114728971) is 1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine.
What is the SMILES notation for 1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine?
The canonical SMILES for 1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine is CCNC(CSCC(C)C)c1cc2cccc(Cl)c2o1.
What is the InChIKey of 1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine?
The InChIKey is CLNHASFGIUCDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS/c1-4-18-14(10-20-9-11(2)3)15-8-12-6-5-7-13(17)16(12)19-15/h5-8,11,14,18H,4,9-10H2,1-3H3.
What are the key properties of 1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine?
1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine has a molecular weight of 311.88 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine is sourced from PubChem (CID 114728971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).