1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylsulfanylpropan-2-amine

C13H18ClNOS — CID 113403571

IUPAC1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylsulfanylpropan-2-amine
SMILESCCSCC(N)Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C13H18ClNOS/c1-2-17-8-12(15)7-10-6-11(14)5-9-3-4-16-13(9)10/h5-6,12H,2-4,7-8,15H2,1H3
InChIKeyNEOZVOHGKZCZOU-UHFFFAOYSA-N
MW271.81 g/mol
LogP2.90
Rot. Bonds5

About 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylsulfanylpropan-2-amine

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylsulfanylpropan-2-amine (PubChem CID 113403571) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylsulfanylpropan-2-amine
PubChem CID113403571
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylsulfanylpropan-2-amine
SMILESCCSCC(N)Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C13H18ClNOS/c1-2-17-8-12(15)7-10-6-11(14)5-9-3-4-16-13(9)10/h5-6,12H,2-4,7-8,15H2,1H3
InChIKeyNEOZVOHGKZCZOU-UHFFFAOYSA-N
XLogP2.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)octan-2-amine
CID 105031486
5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-cyclopentylpropan-2-amine
CID 105031505
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dichlorophenyl)ethanamine
CID 105031485
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-cyclopentylethanamine
CID 113403553
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-(furan-2-yl)butan-2-amine
CID 105178397
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-ethylthiophen-2-yl)ethanamine
CID 105031533
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-2-amine
CID 113403546
3-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-methyl-1-phenylpropan-1-amine
CID 104845232
3-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-cyclopropyl-1-ethoxypropan-2-amine
CID 116723202
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-propylbutan-2-amine
CID 113403548
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-propoxypropan-2-ol
CID 113403524

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylsulfanylpropan-2-amine?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylsulfanylpropan-2-amine (CID 113403571) is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylsulfanylpropan-2-amine?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylsulfanylpropan-2-amine is CCSCC(N)Cc1cc(Cl)cc2c1OCC2.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylsulfanylpropan-2-amine?
The InChIKey is NEOZVOHGKZCZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-2-17-8-12(15)7-10-6-11(14)5-9-3-4-16-13(9)10/h5-6,12H,2-4,7-8,15H2,1H3.
What are the key properties of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylsulfanylpropan-2-amine?
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylsulfanylpropan-2-amine has a molecular weight of 271.81 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylsulfanylpropan-2-amine is sourced from PubChem (CID 113403571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).