4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline

C17H16BrNS2 — CID 81287893

IUPAC4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline
SMILESCCc1cc(Br)ccc1NC(c1cccs1)c1cccs1
InChIInChI=1S/C17H16BrNS2/c1-2-12-11-13(18)7-8-14(12)19-17(15-5-3-9-20-15)16-6-4-10-21-16/h3-11,17,19H,2H2,1H3
InChIKeyRPXDEDYGZKJFGD-UHFFFAOYSA-N
MW378.36 g/mol
LogP6.34
Rot. Bonds5

About 4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline

4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline (PubChem CID 81287893) has the molecular formula C17H16BrNS2 and a molecular weight of 378.36 g/mol. Its IUPAC name is 4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline.

Molecular Properties

Compound Name4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline
PubChem CID81287893
Molecular FormulaC17H16BrNS2
Molecular Weight378.36 g/mol
Exact Mass376.99
IUPAC Name4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline
SMILESCCc1cc(Br)ccc1NC(c1cccs1)c1cccs1
InChIInChI=1S/C17H16BrNS2/c1-2-12-11-13(18)7-8-14(12)19-17(15-5-3-9-20-15)16-6-4-10-21-16/h3-11,17,19H,2H2,1H3
InChIKeyRPXDEDYGZKJFGD-UHFFFAOYSA-N
XLogP6.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.36
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-ethyl-N-(1-thiophen-2-ylethyl)aniline
CID 81292571
N-(dithiophen-2-ylmethyl)-2-ethylaniline
CID 43764558
2,4-dibromo-N-(1-thiophen-2-ylpropyl)aniline
CID 43683003
4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methylaniline
CID 43758835
3-(4-bromo-2-ethylanilino)butan-2-ol
CID 81292425
4-bromo-2-ethyl-N-(5-methylhexan-2-yl)aniline
CID 81291618
4-bromo-N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-fluoroaniline
CID 43759777
4-bromo-2-ethyl-N-[1-(furan-2-yl)propyl]aniline
CID 81292021
4-bromo-2-N-(1-thiophen-2-ylpropyl)benzene-1,2-diamine
CID 65343285
methyl 2-(4-bromo-2-ethylanilino)propanoate
CID 81291826
1-(2,5-dibromophenyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 43482198
N-(dithiophen-2-ylmethyl)-2-ethylsulfanylaniline
CID 60935812

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline?
The IUPAC name of 4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline (CID 81287893) is 4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline.
What is the SMILES notation for 4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline?
The canonical SMILES for 4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline is CCc1cc(Br)ccc1NC(c1cccs1)c1cccs1.
What is the InChIKey of 4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline?
The InChIKey is RPXDEDYGZKJFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNS2/c1-2-12-11-13(18)7-8-14(12)19-17(15-5-3-9-20-15)16-6-4-10-21-16/h3-11,17,19H,2H2,1H3.
What are the key properties of 4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline?
4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline has a molecular weight of 378.36 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(dithiophen-2-ylmethyl)-2-ethylaniline is sourced from PubChem (CID 81287893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).