4-[(3-bromo-5-methylanilino)methyl]pyridine-2-carbonitrile

C14H12BrN3 — CID 104937835

IUPAC4-[(3-bromo-5-methylanilino)methyl]pyridine-2-carbonitrile
SMILESCc1cc(Br)cc(NCc2ccnc(C#N)c2)c1
InChIInChI=1S/C14H12BrN3/c1-10-4-12(15)7-13(5-10)18-9-11-2-3-17-14(6-11)8-16/h2-7,18H,9H2,1H3
InChIKeyQVBZORKVRBUCGY-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.64
Rot. Bonds3

About 4-[(3-bromo-5-methylanilino)methyl]pyridine-2-carbonitrile

4-[(3-bromo-5-methylanilino)methyl]pyridine-2-carbonitrile (PubChem CID 104937835) has the molecular formula C14H12BrN3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 4-[(3-bromo-5-methylanilino)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3-bromo-5-methylanilino)methyl]pyridine-2-carbonitrile
PubChem CID104937835
Molecular FormulaC14H12BrN3
Molecular Weight302.18 g/mol
Exact Mass301.02
IUPAC Name4-[(3-bromo-5-methylanilino)methyl]pyridine-2-carbonitrile
SMILESCc1cc(Br)cc(NCc2ccnc(C#N)c2)c1
InChIInChI=1S/C14H12BrN3/c1-10-4-12(15)7-13(5-10)18-9-11-2-3-17-14(6-11)8-16/h2-7,18H,9H2,1H3
InChIKeyQVBZORKVRBUCGY-UHFFFAOYSA-N
XLogP3.64
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3-bromo-5-methylanilino)methyl]pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-methylanilino)methyl]pyridine-2-carbonitrile
CID 63882858
3-bromo-5-methyl-N-(pyridin-4-ylmethyl)aniline
CID 104938204
4-[(4-cyanoanilino)methyl]pyridine-2-carbonitrile
CID 63881092
4-[(4-bromo-3-chloroanilino)methyl]pyridine-2-carbonitrile
CID 103826035
4-[(4-fluoroanilino)methyl]pyridine-2-carbonitrile
CID 63887670
4-[(4-methylsulfanylanilino)methyl]pyridine-2-carbonitrile
CID 63888074
4-[[(4-methylpyrimidin-2-yl)amino]methyl]pyridine-2-carbonitrile
CID 134244020
4-[(thiophen-3-ylamino)methyl]pyridine-2-carbonitrile
CID 66352811
4-[(4-butylanilino)methyl]pyridine-2-carbonitrile
CID 63880716
4-[(3-chloro-5-fluoroanilino)methyl]pyridine-2-carbonitrile
CID 113285870
4-[(naphthalen-2-ylamino)methyl]pyridine-2-carbonitrile
CID 63881509
4-[(3-fluoro-2-methylanilino)methyl]pyridine-2-carbonitrile
CID 63881344

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-methylanilino)methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(3-bromo-5-methylanilino)methyl]pyridine-2-carbonitrile (CID 104937835) is 4-[(3-bromo-5-methylanilino)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(3-bromo-5-methylanilino)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(3-bromo-5-methylanilino)methyl]pyridine-2-carbonitrile is Cc1cc(Br)cc(NCc2ccnc(C#N)c2)c1.
What is the InChIKey of 4-[(3-bromo-5-methylanilino)methyl]pyridine-2-carbonitrile?
The InChIKey is QVBZORKVRBUCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3/c1-10-4-12(15)7-13(5-10)18-9-11-2-3-17-14(6-11)8-16/h2-7,18H,9H2,1H3.
What are the key properties of 4-[(3-bromo-5-methylanilino)methyl]pyridine-2-carbonitrile?
4-[(3-bromo-5-methylanilino)methyl]pyridine-2-carbonitrile has a molecular weight of 302.18 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-methylanilino)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 104937835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).