3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile

C14H12BrN3 — CID 113352961

IUPAC3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile
SMILESCc1cc(NCc2cccc(C#N)c2)ncc1Br
InChIInChI=1S/C14H12BrN3/c1-10-5-14(18-9-13(10)15)17-8-12-4-2-3-11(6-12)7-16/h2-6,9H,8H2,1H3,(H,17,18)
InChIKeyYULHQEHLNZOVAO-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.64
Rot. Bonds3

About 3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile

3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile (PubChem CID 113352961) has the molecular formula C14H12BrN3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile
PubChem CID113352961
Molecular FormulaC14H12BrN3
Molecular Weight302.18 g/mol
Exact Mass301.02
IUPAC Name3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile
SMILESCc1cc(NCc2cccc(C#N)c2)ncc1Br
InChIInChI=1S/C14H12BrN3/c1-10-5-14(18-9-13(10)15)17-8-12-4-2-3-11(6-12)7-16/h2-6,9H,8H2,1H3,(H,17,18)
InChIKeyYULHQEHLNZOVAO-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

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Related Compounds

5-bromo-N-[(3,4-difluorophenyl)methyl]-4-methylpyridin-2-amine
CID 115773984
3-[(3-bromo-2-methylanilino)methyl]benzonitrile
CID 103731134
3-[(5-bromo-2-methylanilino)methyl]benzonitrile
CID 43729513
3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile
CID 113353612
3-[(2,4,6-tribromoanilino)methyl]benzonitrile
CID 28991857
3-[[(3-amino-5-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 66278226
3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile
CID 80647387
3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile
CID 80826065
5-bromo-N-[(6-methoxy-3-pyridinyl)methyl]-4-methylpyridin-2-amine
CID 115773877
5-bromo-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pyridin-2-amine
CID 115147130
3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 134702880
5-bromo-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridin-2-amine
CID 115773970

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile (CID 113352961) is 3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile is Cc1cc(NCc2cccc(C#N)c2)ncc1Br.
What is the InChIKey of 3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile?
The InChIKey is YULHQEHLNZOVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3/c1-10-5-14(18-9-13(10)15)17-8-12-4-2-3-11(6-12)7-16/h2-6,9H,8H2,1H3,(H,17,18).
What are the key properties of 3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile?
3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile 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 3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile is sourced from PubChem (CID 113352961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).