(1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine

C17H18BrNOS — CID 79212649

IUPAC(1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine
SMILESC[C@H](N)c1cc(Br)ccc1OCC1Cc2ccccc2S1
InChIInChI=1S/C17H18BrNOS/c1-11(19)15-9-13(18)6-7-16(15)20-10-14-8-12-4-2-3-5-17(12)21-14/h2-7,9,11,14H,8,10,19H2,1H3/t11-,14?/m0/s1
InChIKeyRLXCQGJBJXBAAU-ZSOXZCCMSA-N
MW364.31 g/mol
LogP4.56
Rot. Bonds4

About (1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine

(1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine (PubChem CID 79212649) has the molecular formula C17H18BrNOS and a molecular weight of 364.31 g/mol. Its IUPAC name is (1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine
PubChem CID79212649
Molecular FormulaC17H18BrNOS
Molecular Weight364.31 g/mol
Exact Mass363.03
IUPAC Name(1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine
SMILESC[C@H](N)c1cc(Br)ccc1OCC1Cc2ccccc2S1
InChIInChI=1S/C17H18BrNOS/c1-11(19)15-9-13(18)6-7-16(15)20-10-14-8-12-4-2-3-5-17(12)21-14/h2-7,9,11,14H,8,10,19H2,1H3/t11-,14?/m0/s1
InChIKeyRLXCQGJBJXBAAU-ZSOXZCCMSA-N
XLogP4.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol
CID 102948382
(1R)-1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol
CID 79222447
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 79222007
1-[5-bromo-2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)phenyl]ethanamine
CID 79218487
2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene
CID 79404000
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one
CID 114281537
2-[(2,3-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79403843
[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-5-methylphenyl]methanol
CID 79222757
1-[5-bromo-2-(methoxymethoxy)phenyl]ethanamine
CID 65365311
1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 79211924
2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorophenyl]ethanamine
CID 107692846

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine (CID 79212649) is (1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine is C[C@H](N)c1cc(Br)ccc1OCC1Cc2ccccc2S1.
What is the InChIKey of (1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine?
The InChIKey is RLXCQGJBJXBAAU-ZSOXZCCMSA-N. The full InChI is InChI=1S/C17H18BrNOS/c1-11(19)15-9-13(18)6-7-16(15)20-10-14-8-12-4-2-3-5-17(12)21-14/h2-7,9,11,14H,8,10,19H2,1H3/t11-,14?/m0/s1.
What are the key properties of (1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine?
(1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine has a molecular weight of 364.31 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine is sourced from PubChem (CID 79212649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).