1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine

C17H18ClNOS — CID 104545551

IUPAC1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine
SMILESCNC(c1ccccc1SC)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C17H18ClNOS/c1-19-16(13-5-3-4-6-15(13)21-2)14-10-12(18)9-11-7-8-20-17(11)14/h3-6,9-10,16,19H,7-8H2,1-2H3
InChIKeyKRSRPXLGOYZNEN-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.31
Rot. Bonds4

About 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine (PubChem CID 104545551) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine
PubChem CID104545551
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine
SMILESCNC(c1ccccc1SC)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C17H18ClNOS/c1-19-16(13-5-3-4-6-15(13)21-2)14-10-12(18)9-11-7-8-20-17(11)14/h3-6,9-10,16,19H,7-8H2,1-2H3
InChIKeyKRSRPXLGOYZNEN-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2-fluorophenyl)-N-methylmethanamine
CID 104545535
1-(2-bromofuran-3-yl)-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylmethanamine
CID 106851953
1-(4-bromophenyl)-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylmethanamine
CID 104545501
1-(3-bromo-5-chlorophenyl)-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylmethanamine
CID 107950904
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(3-methylfuran-2-yl)methanamine
CID 104545449
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 104545410
N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 104545592
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfanylphenyl)methanamine
CID 104545238
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-phenylmethyl]propan-1-amine
CID 104545696
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2-fluorophenyl)methanol
CID 104543259
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-2-(2-methylphenyl)ethanamine
CID 104545460
5-chloro-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543711

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine (CID 104545551) is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine is CNC(c1ccccc1SC)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine?
The InChIKey is KRSRPXLGOYZNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS/c1-19-16(13-5-3-4-6-15(13)21-2)14-10-12(18)9-11-7-8-20-17(11)14/h3-6,9-10,16,19H,7-8H2,1-2H3.
What are the key properties of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine?
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine has a molecular weight of 319.86 g/mol, XLogP of 4.31, 4 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)-N-methyl-1-(2-methylsulfanylphenyl)methanamine is sourced from PubChem (CID 104545551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).