2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile

C13H12BrN3S — CID 106037302

IUPAC2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCc2ccc(Br)s2)cc1N
InChIInChI=1S/C13H12BrN3S/c14-13-4-3-11(18-13)5-6-17-10-2-1-9(8-15)12(16)7-10/h1-4,7,17H,5-6,16H2
InChIKeySLCNQCOGGHZZTL-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.62
Rot. Bonds4

About 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile

2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile (PubChem CID 106037302) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
PubChem CID106037302
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCc2ccc(Br)s2)cc1N
InChIInChI=1S/C13H12BrN3S/c14-13-4-3-11(18-13)5-6-17-10-2-1-9(8-15)12(16)7-10/h1-4,7,17H,5-6,16H2
InChIKeySLCNQCOGGHZZTL-UHFFFAOYSA-N
XLogP3.62
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 114139092
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039782
1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone
CID 106037639
2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 106037307
4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile
CID 106035137
4-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbonitrile
CID 114139101
3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile
CID 114139098
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine
CID 106037277
2-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 114185740
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine
CID 106037358
3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine
CID 106037597
4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile
CID 114139100

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile?
The IUPAC name of 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile (CID 106037302) is 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile is N#Cc1ccc(NCCc2ccc(Br)s2)cc1N.
What is the InChIKey of 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile?
The InChIKey is SLCNQCOGGHZZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c14-13-4-3-11(18-13)5-6-17-10-2-1-9(8-15)12(16)7-10/h1-4,7,17H,5-6,16H2.
What are the key properties of 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile?
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile has a molecular weight of 322.23 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 106037302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).