3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile

C14H14BrN3S — CID 115127506

IUPAC3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile
SMILESCN(CCc1ccc(Br)s1)c1ccc(C#N)cc1N
InChIInChI=1S/C14H14BrN3S/c1-18(7-6-11-3-5-14(15)19-11)13-4-2-10(9-16)8-12(13)17/h2-5,8H,6-7,17H2,1H3
InChIKeySGPYIEBOEIQEDV-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.64
Rot. Bonds4

About 3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile

3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile (PubChem CID 115127506) has the molecular formula C14H14BrN3S and a molecular weight of 336.26 g/mol. Its IUPAC name is 3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile
PubChem CID115127506
Molecular FormulaC14H14BrN3S
Molecular Weight336.26 g/mol
Exact Mass335.01
IUPAC Name3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile
SMILESCN(CCc1ccc(Br)s1)c1ccc(C#N)cc1N
InChIInChI=1S/C14H14BrN3S/c1-18(7-6-11-3-5-14(15)19-11)13-4-2-10(9-16)8-12(13)17/h2-5,8H,6-7,17H2,1H3
InChIKeySGPYIEBOEIQEDV-UHFFFAOYSA-N
XLogP3.64
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile
CID 115127299
3-amino-4-[methyl(propyl)amino]benzonitrile
CID 43518165
2-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N,4-dimethylbenzene-1,2-diamine
CID 115126441
3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
CID 79850532
3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile
CID 61415342
4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile
CID 115127340
2-amino-N-[(5-bromothiophen-2-yl)methyl]-4-cyanobenzenesulfonamide
CID 64899350
4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile
CID 82809116
3-amino-4-(2-bromo-N-methylanilino)benzonitrile
CID 115127445
3-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 79494133
2-(2-amino-4-cyano-N-methylanilino)-N-methylacetamide
CID 43518183
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile?
The IUPAC name of 3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile (CID 115127506) is 3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile.
What is the SMILES notation for 3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile?
The canonical SMILES for 3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile is CN(CCc1ccc(Br)s1)c1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile?
The InChIKey is SGPYIEBOEIQEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3S/c1-18(7-6-11-3-5-14(15)19-11)13-4-2-10(9-16)8-12(13)17/h2-5,8H,6-7,17H2,1H3.
What are the key properties of 3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile?
3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile has a molecular weight of 336.26 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile is sourced from PubChem (CID 115127506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).