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

C13H14Br2N2S — CID 106037606

IUPAC2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine
SMILESCc1cc(NCCc2ccc(Br)s2)c(Br)cc1N
InChIInChI=1S/C13H14Br2N2S/c1-8-6-12(10(14)7-11(8)16)17-5-4-9-2-3-13(15)18-9/h2-3,6-7,17H,4-5,16H2,1H3
InChIKeyOOGWXHGDTLSGAO-UHFFFAOYSA-N
MW390.14 g/mol
LogP4.82
Rot. Bonds4

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

2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine (PubChem CID 106037606) has the molecular formula C13H14Br2N2S and a molecular weight of 390.14 g/mol. Its IUPAC name is 2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine
PubChem CID106037606
Molecular FormulaC13H14Br2N2S
Molecular Weight390.14 g/mol
Exact Mass387.92
IUPAC Name2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine
SMILESCc1cc(NCCc2ccc(Br)s2)c(Br)cc1N
InChIInChI=1S/C13H14Br2N2S/c1-8-6-12(10(14)7-11(8)16)17-5-4-9-2-3-13(15)18-9/h2-3,6-7,17H,4-5,16H2,1H3
InChIKeyOOGWXHGDTLSGAO-UHFFFAOYSA-N
XLogP4.82
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.14
LogP ≤ 54.82
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

4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 106037471
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine
CID 106037358
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
CID 106037282
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine
CID 114139385
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139657
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine
CID 106037277
ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate
CID 106039784
4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039749
1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone
CID 106037639
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylbenzenesulfonamide
CID 106035146
3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylthiophene-2-carboxamide
CID 106045453
3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine
CID 106037597

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine (CID 106037606) is 2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine is Cc1cc(NCCc2ccc(Br)s2)c(Br)cc1N.
What is the InChIKey of 2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine?
The InChIKey is OOGWXHGDTLSGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2S/c1-8-6-12(10(14)7-11(8)16)17-5-4-9-2-3-13(15)18-9/h2-3,6-7,17H,4-5,16H2,1H3.
What are the key properties of 2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine?
2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine has a molecular weight of 390.14 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 106037606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).