4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline

C14H14BrCl2NS — CID 107787895

IUPAC4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
SMILESCc1cc(C(C)Nc2ccc(Br)c(Cl)c2Cl)c(C)s1
InChIInChI=1S/C14H14BrCl2NS/c1-7-6-10(9(3)19-7)8(2)18-12-5-4-11(15)13(16)14(12)17/h4-6,8,18H,1-3H3
InChIKeyAHKULXHVOMEJOB-UHFFFAOYSA-N
MW379.15 g/mol
LogP6.61
Rot. Bonds3

About 4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline

4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline (PubChem CID 107787895) has the molecular formula C14H14BrCl2NS and a molecular weight of 379.15 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
PubChem CID107787895
Molecular FormulaC14H14BrCl2NS
Molecular Weight379.15 g/mol
Exact Mass376.94
IUPAC Name4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
SMILESCc1cc(C(C)Nc2ccc(Br)c(Cl)c2Cl)c(C)s1
InChIInChI=1S/C14H14BrCl2NS/c1-7-6-10(9(3)19-7)8(2)18-12-5-4-11(15)13(16)14(12)17/h4-6,8,18H,1-3H3
InChIKeyAHKULXHVOMEJOB-UHFFFAOYSA-N
XLogP6.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.15
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43683002
4-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-fluoroaniline
CID 43111824
2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoroaniline
CID 43150400
4-chloro-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
CID 54965014
2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 115511592
4-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylaniline
CID 43104796
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
CID 82801714
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 82805024
4-bromo-2,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43126565
4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
CID 65343083
6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681742
4-bromo-2,3-dichloro-N-[1-(3,5-difluorophenyl)ethyl]aniline
CID 107787506

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline (CID 107787895) is 4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline is Cc1cc(C(C)Nc2ccc(Br)c(Cl)c2Cl)c(C)s1.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline?
The InChIKey is AHKULXHVOMEJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2NS/c1-7-6-10(9(3)19-7)8(2)18-12-5-4-11(15)13(16)14(12)17/h4-6,8,18H,1-3H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline?
4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline has a molecular weight of 379.15 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline is sourced from PubChem (CID 107787895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).