2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine

C17H22BrNS — CID 63773561

IUPAC2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine
SMILESCCNCC(CCC1=CC=CS1)CC2=CC=CC=C2Br
InChIInChI=1S/C17H22BrNS/c1-2-19-13-14(9-10-16-7-5-11-20-16)12-15-6-3-4-8-17(15)18/h3-8,11,14,19H,2,9-10,12-13H2,1H3
InChIKeyXVKZGSMQUGHQCT-UHFFFAOYSA-N
MW352.30 g/mol
LogP5.10
Rot. Bonds8

About 2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine

2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine (PubChem CID 63773561) has the molecular formula C17H22BrNS and a molecular weight of 352.30 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine
PubChem CID63773561
Molecular FormulaC17H22BrNS
Molecular Weight352.30 g/mol
Exact Mass351.07
IUPAC Name2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine
SMILESCCNCC(CCC1=CC=CS1)CC2=CC=CC=C2Br
InChIInChI=1S/C17H22BrNS/c1-2-19-13-14(9-10-16-7-5-11-20-16)12-15-6-3-4-8-17(15)18/h3-8,11,14,19H,2,9-10,12-13H2,1H3
InChIKeyXVKZGSMQUGHQCT-UHFFFAOYSA-N
XLogP5.10
TPSA40.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity261

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.30
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine?
The IUPAC name of 2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine (CID 63773561) is 2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine is CCNCC(CCC1=CC=CS1)CC2=CC=CC=C2Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine?
The InChIKey is XVKZGSMQUGHQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c1-2-19-13-14(9-10-16-7-5-11-20-16)12-15-6-3-4-8-17(15)18/h3-8,11,14,19H,2,9-10,12-13H2,1H3.
What are the key properties of 2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine?
2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine has a molecular weight of 352.30 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-N-ethyl-4-thiophen-2-ylbutan-1-amine is sourced from PubChem (CID 63773561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).