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

C13H12BrN3S — CID 115127299

IUPAC4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile
SMILESCN(Cc1ccc(Br)s1)c1cc(C#N)ccc1N
InChIInChI=1S/C13H12BrN3S/c1-17(8-10-3-5-13(14)18-10)12-6-9(7-15)2-4-11(12)16/h2-6H,8,16H2,1H3
InChIKeyHJWKJDRNXXIGJS-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.60
Rot. Bonds3

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

4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile (PubChem CID 115127299) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile
PubChem CID115127299
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile
SMILESCN(Cc1ccc(Br)s1)c1cc(C#N)ccc1N
InChIInChI=1S/C13H12BrN3S/c1-17(8-10-3-5-13(14)18-10)12-6-9(7-15)2-4-11(12)16/h2-6H,8,16H2,1H3
InChIKeyHJWKJDRNXXIGJS-UHFFFAOYSA-N
XLogP3.60
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.60
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

2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine
CID 107466105
3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile
CID 115127506
4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
CID 104711530
6-[(5-bromothiophen-2-yl)methyl-methylamino]pyridine-3-carbonitrile
CID 51301153
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488
4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile
CID 115127340
4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile
CID 115127301
4-N-[(5-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123916
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
2-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N,4-dimethylbenzene-1,2-diamine
CID 115126441
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile
CID 54984570
4-amino-3-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzonitrile
CID 104712146

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile?
The IUPAC name of 4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile (CID 115127299) is 4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile?
The canonical SMILES for 4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile is CN(Cc1ccc(Br)s1)c1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile?
The InChIKey is HJWKJDRNXXIGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c1-17(8-10-3-5-13(14)18-10)12-6-9(7-15)2-4-11(12)16/h2-6H,8,16H2,1H3.
What are the key properties of 4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile?
4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile has a molecular weight of 322.23 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 115127299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).