N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine

C16H16BrNS — CID 79690674

IUPACN-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine
SMILESCC(NC1CSc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNS/c1-11(12-6-8-13(17)9-7-12)18-15-10-19-16-5-3-2-4-14(15)16/h2-9,11,15,18H,10H2,1H3
InChIKeyRVOCRUOKQFQFNX-UHFFFAOYSA-N
MW334.28 g/mol
LogP4.95
Rot. Bonds3

About N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine

N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 79690674) has the molecular formula C16H16BrNS and a molecular weight of 334.28 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID79690674
Molecular FormulaC16H16BrNS
Molecular Weight334.28 g/mol
Exact Mass333.02
IUPAC NameN-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine
SMILESCC(NC1CSc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNS/c1-11(12-6-8-13(17)9-7-12)18-15-10-19-16-5-3-2-4-14(15)16/h2-9,11,15,18H,10H2,1H3
InChIKeyRVOCRUOKQFQFNX-UHFFFAOYSA-N
XLogP4.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine (CID 79690674) is N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine is CC(NC1CSc2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is RVOCRUOKQFQFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNS/c1-11(12-6-8-13(17)9-7-12)18-15-10-19-16-5-3-2-4-14(15)16/h2-9,11,15,18H,10H2,1H3.
What are the key properties of N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine?
N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 334.28 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 79690674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).