3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile

C15H14BrN3 — CID 82713869

IUPAC3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile
SMILESCN(CCc1ccncc1)c1ccc(C#N)cc1Br
InChIInChI=1S/C15H14BrN3/c1-19(9-6-12-4-7-18-8-5-12)15-3-2-13(11-17)10-14(15)16/h2-5,7-8,10H,6,9H2,1H3
InChIKeyTTYGYVANSZGWND-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.39
Rot. Bonds4

About 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile

3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile (PubChem CID 82713869) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile
PubChem CID82713869
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile
SMILESCN(CCc1ccncc1)c1ccc(C#N)cc1Br
InChIInChI=1S/C15H14BrN3/c1-19(9-6-12-4-7-18-8-5-12)15-3-2-13(11-17)10-14(15)16/h2-5,7-8,10H,6,9H2,1H3
InChIKeyTTYGYVANSZGWND-UHFFFAOYSA-N
XLogP3.39
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile
CID 82809116
3-bromo-4-[butyl(methyl)amino]benzonitrile
CID 82796941
3-bromo-4-[ethyl(methyl)amino]benzonitrile
CID 82797491
2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyridine-4-carbonitrile
CID 114765911
3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
CID 82799848
3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile
CID 82798373
3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82798160
3-fluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 43657358
2-(1-aminoethyl)-4-bromo-N-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 82971650
4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile
CID 133442936
3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile
CID 102665321
N-(2-bromo-4-cyanophenyl)-2-pyridin-4-ylethanesulfonamide
CID 107796662

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile (CID 82713869) is 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile is CN(CCc1ccncc1)c1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile?
The InChIKey is TTYGYVANSZGWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-19(9-6-12-4-7-18-8-5-12)15-3-2-13(11-17)10-14(15)16/h2-5,7-8,10H,6,9H2,1H3.
What are the key properties of 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile?
3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile has a molecular weight of 316.20 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile is sourced from PubChem (CID 82713869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).