1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine

C14H16ClNOS — CID 114730301

IUPAC1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine
SMILESCNC(c1cc2cc(Cl)ccc2o1)C1CCCS1
InChIInChI=1S/C14H16ClNOS/c1-16-14(13-3-2-6-18-13)12-8-9-7-10(15)4-5-11(9)17-12/h4-5,7-8,13-14,16H,2-3,6H2,1H3
InChIKeyCPEXEFNSXXZYSM-UHFFFAOYSA-N
MW281.81 g/mol
LogP4.24
Rot. Bonds3

About 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine

1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine (PubChem CID 114730301) has the molecular formula C14H16ClNOS and a molecular weight of 281.81 g/mol. Its IUPAC name is 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine.

Molecular Properties

Compound Name1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine
PubChem CID114730301
Molecular FormulaC14H16ClNOS
Molecular Weight281.81 g/mol
Exact Mass281.06
IUPAC Name1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine
SMILESCNC(c1cc2cc(Cl)ccc2o1)C1CCCS1
InChIInChI=1S/C14H16ClNOS/c1-16-14(13-3-2-6-18-13)12-8-9-7-10(15)4-5-11(9)17-12/h4-5,7-8,13-14,16H,2-3,6H2,1H3
InChIKeyCPEXEFNSXXZYSM-UHFFFAOYSA-N
XLogP4.24
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(5-chloro-1-benzofuran-2-yl)-(thian-2-yl)methyl]hydrazine
CID 105255679
1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 114729092
1-(5-chloro-1-benzofuran-2-yl)-N-methyl-2-(thian-4-yl)ethanamine
CID 105185674
N-[(5-fluoro-1-benzofuran-2-yl)-(thian-2-yl)methyl]propan-1-amine
CID 114730343
N-[7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]ethanamine
CID 105045723
1-(2-chlorophenyl)-N-methyl-1-(thiolan-2-yl)methanamine
CID 80621667
[(5-chloro-1-benzofuran-2-yl)-(2,2-dimethylcyclopropyl)methyl]hydrazine
CID 107005863
[2-bicyclo[2.2.1]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]hydrazine
CID 105266606
N-[(5-chloro-1-benzofuran-2-yl)-(5-methyloxolan-2-yl)methyl]ethanamine
CID 105045843
3-(5-chloro-1-benzofuran-2-yl)-N,2-dimethylbutan-1-amine
CID 114735605
1-(5-chloro-1-benzofuran-2-yl)-1-(1-ethylcyclopentyl)-N-methylmethanamine
CID 105045875
1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(2-methyloxolan-2-yl)methanamine
CID 114730060

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine?
The IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine (CID 114730301) is 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine.
What is the SMILES notation for 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine?
The canonical SMILES for 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine is CNC(c1cc2cc(Cl)ccc2o1)C1CCCS1.
What is the InChIKey of 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine?
The InChIKey is CPEXEFNSXXZYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNOS/c1-16-14(13-3-2-6-18-13)12-8-9-7-10(15)4-5-11(9)17-12/h4-5,7-8,13-14,16H,2-3,6H2,1H3.
What are the key properties of 1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine?
1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine has a molecular weight of 281.81 g/mol, XLogP of 4.24, 3 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)-N-methyl-1-(thiolan-2-yl)methanamine is sourced from PubChem (CID 114730301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).