(7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine

C14H16BrNOS — CID 114825350

IUPAC(7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine
SMILESCC1CC(C(N)c2csc3c(Br)cccc23)CO1
InChIInChI=1S/C14H16BrNOS/c1-8-5-9(6-17-8)13(16)11-7-18-14-10(11)3-2-4-12(14)15/h2-4,7-9,13H,5-6,16H2,1H3
InChIKeyZYAKLJAOGQJYSG-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.09
Rot. Bonds2

About (7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine

(7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine (PubChem CID 114825350) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is (7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine.

Molecular Properties

Compound Name(7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine
PubChem CID114825350
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC Name(7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine
SMILESCC1CC(C(N)c2csc3c(Br)cccc23)CO1
InChIInChI=1S/C14H16BrNOS/c1-8-5-9(6-17-8)13(16)11-7-18-14-10(11)3-2-4-12(14)15/h2-4,7-9,13H,5-6,16H2,1H3
InChIKeyZYAKLJAOGQJYSG-UHFFFAOYSA-N
XLogP4.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-bromo-1-benzothiophen-3-yl)-2-cyclohexylethanamine
CID 81141835
(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-3-yl)methanol
CID 81153940
1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine
CID 81132063
(7-bromo-1-benzothiophen-3-yl)-(1-methylcyclopentyl)methanamine
CID 81142140
7-bromo-3-(1-chloroethyl)-1-benzothiophene
CID 81146817
(7-bromo-1-benzothiophen-3-yl)-cyclopentylmethanol
CID 81153438
(3-chlorothiophen-2-yl)-(5-methyloxolan-3-yl)methanamine
CID 114825332
1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-1-(oxan-4-yl)methanamine
CID 81141916
(7-bromo-1-benzothiophen-3-yl)-(4-bromophenyl)methanamine
CID 81141985
(5-methyloxolan-3-yl)-thiophen-3-ylmethanamine
CID 104988595
(7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine
CID 81142574
(2-fluoro-3-methoxyphenyl)-(5-methyloxolan-3-yl)methanamine
CID 105025195

Frequently Asked Questions

What is the IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine?
The IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine (CID 114825350) is (7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine.
What is the SMILES notation for (7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine?
The canonical SMILES for (7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine is CC1CC(C(N)c2csc3c(Br)cccc23)CO1.
What is the InChIKey of (7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine?
The InChIKey is ZYAKLJAOGQJYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-8-5-9(6-17-8)13(16)11-7-18-14-10(11)3-2-4-12(14)15/h2-4,7-9,13H,5-6,16H2,1H3.
What are the key properties of (7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine?
(7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine has a molecular weight of 326.26 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine is sourced from PubChem (CID 114825350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).