1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine

C12H12BrClN2S — CID 106037358

IUPAC1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine
SMILESNc1cc(Cl)ccc1NCCc1ccc(Br)s1
InChIInChI=1S/C12H12BrClN2S/c13-12-4-2-9(17-12)5-6-16-11-3-1-8(14)7-10(11)15/h1-4,7,16H,5-6,15H2
InChIKeyBEFLIZOXUQAHBY-UHFFFAOYSA-N
MW331.67 g/mol
LogP4.40
Rot. Bonds4

About 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine

1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine (PubChem CID 106037358) has the molecular formula C12H12BrClN2S and a molecular weight of 331.67 g/mol. Its IUPAC name is 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine
PubChem CID106037358
Molecular FormulaC12H12BrClN2S
Molecular Weight331.67 g/mol
Exact Mass329.96
IUPAC Name1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine
SMILESNc1cc(Cl)ccc1NCCc1ccc(Br)s1
InChIInChI=1S/C12H12BrClN2S/c13-12-4-2-9(17-12)5-6-16-11-3-1-8(14)7-10(11)15/h1-4,7,16H,5-6,15H2
InChIKeyBEFLIZOXUQAHBY-UHFFFAOYSA-N
XLogP4.40
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.67
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine
CID 114139385
4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 106037471
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139657
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
CID 106037282
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine
CID 106037277
2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine
CID 106037606
4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile
CID 114139100
4-bromo-1-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 114139337
1-N-(5-bromothiophen-2-yl)-4-chlorobenzene-1,2-diamine
CID 115125196
2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine
CID 115125840
4-N-[2-(5-bromothiophen-2-yl)ethyl]pyrimidine-2,4,6-triamine
CID 114139836
4-bromo-1-N-[2-(2,4-dichlorophenyl)ethyl]benzene-1,2-diamine
CID 28903733

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine?
The IUPAC name of 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine (CID 106037358) is 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine is Nc1cc(Cl)ccc1NCCc1ccc(Br)s1.
What is the InChIKey of 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine?
The InChIKey is BEFLIZOXUQAHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2S/c13-12-4-2-9(17-12)5-6-16-11-3-1-8(14)7-10(11)15/h1-4,7,16H,5-6,15H2.
What are the key properties of 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine?
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine has a molecular weight of 331.67 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine is sourced from PubChem (CID 106037358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).