4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile

C14H13BrN2S — CID 54984570

IUPAC4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1N(C)Cc1cc(Br)cs1
InChIInChI=1S/C14H13BrN2S/c1-10-5-11(7-16)3-4-14(10)17(2)8-13-6-12(15)9-18-13/h3-6,9H,8H2,1-2H3
InChIKeyANWOWMWHDBDYDV-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.33
Rot. Bonds3

About 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile

4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile (PubChem CID 54984570) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile
PubChem CID54984570
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1N(C)Cc1cc(Br)cs1
InChIInChI=1S/C14H13BrN2S/c1-10-5-11(7-16)3-4-14(10)17(2)8-13-6-12(15)9-18-13/h3-6,9H,8H2,1-2H3
InChIKeyANWOWMWHDBDYDV-UHFFFAOYSA-N
XLogP4.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile
CID 54934515
4-[furan-2-ylmethyl(methyl)amino]-3-methylbenzonitrile
CID 54934467
2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile
CID 47281438
N-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide
CID 87016445
4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile
CID 63512149
N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide
CID 47042133
4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile
CID 115127299
N-[(4-bromothiophen-2-yl)methyl]-N,3,5-trimethylaniline
CID 55193368
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile
CID 102665445
3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile
CID 107083015
3-amino-4-[(4-bromothiophen-2-yl)methyl-methylamino]-N-methylbenzamide
CID 82988917
N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline
CID 54984847

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile (CID 54984570) is 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile is Cc1cc(C#N)ccc1N(C)Cc1cc(Br)cs1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile?
The InChIKey is ANWOWMWHDBDYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c1-10-5-11(7-16)3-4-14(10)17(2)8-13-6-12(15)9-18-13/h3-6,9H,8H2,1-2H3.
What are the key properties of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile?
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile has a molecular weight of 321.24 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile is sourced from PubChem (CID 54984570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).