(1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine

C18H18BrNS — CID 104982875

IUPAC(1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine
SMILESCC(N[C@@H](C)c1cccc(Br)c1)c1cc2ccccc2s1
InChIInChI=1S/C18H18BrNS/c1-12(14-7-5-8-16(19)10-14)20-13(2)18-11-15-6-3-4-9-17(15)21-18/h3-13,20H,1-2H3/t12-,13?/m0/s1
InChIKeyZIUSCLIAWYJMJB-UEWDXFNNSA-N
MW360.32 g/mol
LogP6.08
Rot. Bonds4

About (1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine

(1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine (PubChem CID 104982875) has the molecular formula C18H18BrNS and a molecular weight of 360.32 g/mol. Its IUPAC name is (1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine
PubChem CID104982875
Molecular FormulaC18H18BrNS
Molecular Weight360.32 g/mol
Exact Mass359.03
IUPAC Name(1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine
SMILESCC(N[C@@H](C)c1cccc(Br)c1)c1cc2ccccc2s1
InChIInChI=1S/C18H18BrNS/c1-12(14-7-5-8-16(19)10-14)20-13(2)18-11-15-6-3-4-9-17(15)21-18/h3-13,20H,1-2H3/t12-,13?/m0/s1
InChIKeyZIUSCLIAWYJMJB-UEWDXFNNSA-N
XLogP6.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.32
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 104982897
(1R)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(2-bromophenyl)ethanamine
CID 104982881
(1R)-1-(3-bromophenyl)-N-(1-thiophen-2-ylethyl)ethanamine
CID 81372236
(1R)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(2-methylphenyl)ethanamine
CID 104982876
(1R)-1-(3-bromophenyl)-N-[1-(5-ethylthiophen-2-yl)ethyl]ethanamine
CID 81382264
N-[1-(1-benzothiophen-2-yl)ethyl]-2,5-dibromoaniline
CID 114909766
N-[1-(1-benzothiophen-2-yl)ethyl]butan-2-amine
CID 115718240
N-[1-(1-benzothiophen-2-yl)ethyl]-1-cyclopropylethanamine
CID 113250231
N-[(1R)-1-(3-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 81382148
N-[(1S)-1-(3-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 81381061
1-(1-benzothiophen-2-yl)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]ethanamine
CID 114909767
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline
CID 114909697

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine?
The IUPAC name of (1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine (CID 104982875) is (1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine?
The canonical SMILES for (1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine is CC(N[C@@H](C)c1cccc(Br)c1)c1cc2ccccc2s1.
What is the InChIKey of (1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine?
The InChIKey is ZIUSCLIAWYJMJB-UEWDXFNNSA-N. The full InChI is InChI=1S/C18H18BrNS/c1-12(14-7-5-8-16(19)10-14)20-13(2)18-11-15-6-3-4-9-17(15)21-18/h3-13,20H,1-2H3/t12-,13?/m0/s1.
What are the key properties of (1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine?
(1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine has a molecular weight of 360.32 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[1-(1-benzothiophen-2-yl)ethyl]-1-(3-bromophenyl)ethanamine is sourced from PubChem (CID 104982875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).