2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile

C13H12BrN3S — CID 106037307

IUPAC2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
SMILESN#Cc1cccc(NCCc2ccc(Br)s2)c1N
InChIInChI=1S/C13H12BrN3S/c14-12-5-4-10(18-12)6-7-17-11-3-1-2-9(8-15)13(11)16/h1-5,17H,6-7,16H2
InChIKeyDRDKBQSSBVRYKF-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.62
Rot. Bonds4

About 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile

2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile (PubChem CID 106037307) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
PubChem CID106037307
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
SMILESN#Cc1cccc(NCCc2ccc(Br)s2)c1N
InChIInChI=1S/C13H12BrN3S/c14-12-5-4-10(18-12)6-7-17-11-3-1-2-9(8-15)13(11)16/h1-5,17H,6-7,16H2
InChIKeyDRDKBQSSBVRYKF-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

4-[2-(5-bromothiophen-2-yl)ethylamino]naphthalene-1-carbonitrile
CID 106035137
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 106037302
2-amino-3-[(4-bromophenyl)methylamino]benzonitrile
CID 104716264
2-bromo-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 114139092
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 106046977
4-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile
CID 114139100
3-(2-amino-3-cyanoanilino)propanamide
CID 104716331
2-amino-3-(2-methylbutan-2-ylamino)benzonitrile
CID 104716196
2-amino-3-(3-methylsulfanylpropylamino)benzonitrile
CID 104716786
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine
CID 106037277
2-amino-3-(2-phenoxyethylamino)benzonitrile
CID 104716563
2-amino-3-(3-methylsulfonylpropylamino)benzonitrile
CID 113444736

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile?
The IUPAC name of 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile (CID 106037307) is 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile is N#Cc1cccc(NCCc2ccc(Br)s2)c1N.
What is the InChIKey of 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile?
The InChIKey is DRDKBQSSBVRYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c14-12-5-4-10(18-12)6-7-17-11-3-1-2-9(8-15)13(11)16/h1-5,17H,6-7,16H2.
What are the key properties of 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile?
2-amino-3-[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-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 106037307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).