N-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine

C16H20BrNOS — CID 81142071

IUPACN-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine
SMILESCCNC(c1csc2c(Br)cccc12)C1(C)CCCO1
InChIInChI=1S/C16H20BrNOS/c1-3-18-15(16(2)8-5-9-19-16)12-10-20-14-11(12)6-4-7-13(14)17/h4,6-7,10,15,18H,3,5,8-9H2,1-2H3
InChIKeyLSHWYNYNSBRSJX-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.88
Rot. Bonds4

About N-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine

N-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine (PubChem CID 81142071) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine
PubChem CID81142071
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine
SMILESCCNC(c1csc2c(Br)cccc12)C1(C)CCCO1
InChIInChI=1S/C16H20BrNOS/c1-3-18-15(16(2)8-5-9-19-16)12-10-20-14-11(12)6-4-7-13(14)17/h4,6-7,10,15,18H,3,5,8-9H2,1-2H3
InChIKeyLSHWYNYNSBRSJX-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-Bromo-1-benzothiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207799
1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207802
1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-methylpropan-1-amine
CID 103207803
1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207804
1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207805
1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine
CID 103207806
1-(1-benzothiophen-3-yl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 43485806
N-[1-benzothiophen-3-yl(oxolan-2-yl)methyl]ethanamine
CID 43492338
N-[1-benzothiophen-3-yl(oxolan-2-yl)methyl]propan-1-amine
CID 43497204
N-(1-benzothiophen-3-ylmethyl)-1-(oxolan-2-yl)ethanamine
CID 60762532
1-(1-benzothiophen-3-yl)-N-methyl-1-(2-methyloxolan-2-yl)methanamine
CID 80182126
N-[1-benzothiophen-3-yl-(2-methyloxolan-2-yl)methyl]ethanamine
CID 80182128

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine (CID 81142071) is N-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine is CCNC(c1csc2c(Br)cccc12)C1(C)CCCO1.
What is the InChIKey of N-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine?
The InChIKey is LSHWYNYNSBRSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-3-18-15(16(2)8-5-9-19-16)12-10-20-14-11(12)6-4-7-13(14)17/h4,6-7,10,15,18H,3,5,8-9H2,1-2H3.
What are the key properties of N-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine?
N-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine has a molecular weight of 354.31 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 81142071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).