4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile

C16H18N4 — CID 80821765

IUPAC4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile
SMILESCCCNc1cccc(NCc2ccc(C#N)cc2)n1
InChIInChI=1S/C16H18N4/c1-2-10-18-15-4-3-5-16(20-15)19-12-14-8-6-13(11-17)7-9-14/h3-9H,2,10,12H2,1H3,(H2,18,19,20)
InChIKeyWFQVYKIGYVTALY-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.39
Rot. Bonds6

About 4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile

4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile (PubChem CID 80821765) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile
PubChem CID80821765
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile
SMILESCCCNc1cccc(NCc2ccc(C#N)cc2)n1
InChIInChI=1S/C16H18N4/c1-2-10-18-15-4-3-5-16(20-15)19-12-14-8-6-13(11-17)7-9-14/h3-9H,2,10,12H2,1H3,(H2,18,19,20)
InChIKeyWFQVYKIGYVTALY-UHFFFAOYSA-N
XLogP3.39
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-N-[(4-ethylphenyl)methyl]-2-N-propylpyridine-2,6-diamine
CID 106900926
6-N-[(4-propan-2-ylphenyl)methyl]-2-N-propylpyridine-2,6-diamine
CID 80793098
4-[methyl-[6-(propylamino)-2-pyridinyl]amino]benzonitrile
CID 80823294
6-[(4-cyanophenyl)methylamino]pyridine-2-carboxylic acid
CID 62268952
4-[[[5-(propylamino)-3-pyridinyl]amino]methyl]benzonitrile
CID 104534184
4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 47267638
6-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyridine-2,6-diamine
CID 80816894
6-[[4-(aminomethyl)phenyl]methylamino]pyridine-2-carbonitrile
CID 81090675
4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 62481548
6-N-[(5-ethylthiophen-2-yl)methyl]-2-N-propylpyridine-2,6-diamine
CID 106015208
6-N-[2-(4-fluorophenyl)ethyl]-2-N-propylpyridine-2,6-diamine
CID 80785034
4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 80935909

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile (CID 80821765) is 4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile is CCCNc1cccc(NCc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile?
The InChIKey is WFQVYKIGYVTALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-2-10-18-15-4-3-5-16(20-15)19-12-14-8-6-13(11-17)7-9-14/h3-9H,2,10,12H2,1H3,(H2,18,19,20).
What are the key properties of 4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile?
4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile has a molecular weight of 266.35 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile is sourced from PubChem (CID 80821765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).