4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine

C14H16BrClN2S — CID 107354291

IUPAC4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCC(Nc1ccc(N(C)C)c(Cl)c1)c1cc(Br)cs1
InChIInChI=1S/C14H16BrClN2S/c1-9(14-6-10(15)8-19-14)17-11-4-5-13(18(2)3)12(16)7-11/h4-9,17H,1-3H3
InChIKeyHJXXTZLIKSCNDJ-UHFFFAOYSA-N
MW359.72 g/mol
LogP5.40
Rot. Bonds4

About 4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine

4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine (PubChem CID 107354291) has the molecular formula C14H16BrClN2S and a molecular weight of 359.72 g/mol. Its IUPAC name is 4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
PubChem CID107354291
Molecular FormulaC14H16BrClN2S
Molecular Weight359.72 g/mol
Exact Mass357.99
IUPAC Name4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCC(Nc1ccc(N(C)C)c(Cl)c1)c1cc(Br)cs1
InChIInChI=1S/C14H16BrClN2S/c1-9(14-6-10(15)8-19-14)17-11-4-5-13(18(2)3)12(16)7-11/h4-9,17H,1-3H3
InChIKeyHJXXTZLIKSCNDJ-UHFFFAOYSA-N
XLogP5.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.72
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 55191782
2-chloro-1-N,1-N-dimethyl-4-N-(1-thiophen-3-ylethyl)benzene-1,4-diamine
CID 55032721
5-[1-(4-bromothiophen-2-yl)ethylamino]-2-chlorobenzamide
CID 107354091
N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline
CID 107354369
2-chloro-4-N-[1-(2,5-dichlorophenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63450910
2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63451348
2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63450867
2-chloro-1-N,1-N-dimethyl-4-N-(4-methylpentan-2-yl)benzene-1,4-diamine
CID 63450957
N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline
CID 107353898
4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol
CID 60935121
3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol
CID 65338206
5-[1-(4-bromothiophen-2-yl)ethylamino]-2-fluorobenzonitrile
CID 107354351

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine (CID 107354291) is 4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine is CC(Nc1ccc(N(C)C)c(Cl)c1)c1cc(Br)cs1.
What is the InChIKey of 4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine?
The InChIKey is HJXXTZLIKSCNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2S/c1-9(14-6-10(15)8-19-14)17-11-4-5-13(18(2)3)12(16)7-11/h4-9,17H,1-3H3.
What are the key properties of 4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine?
4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine has a molecular weight of 359.72 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 107354291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).