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

C16H18N4 — CID 104534184

IUPAC4-[[[5-(propylamino)-3-pyridinyl]amino]methyl]benzonitrile
SMILESCCCNc1cncc(NCc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H18N4/c1-2-7-19-15-8-16(12-18-11-15)20-10-14-5-3-13(9-17)4-6-14/h3-6,8,11-12,19-20H,2,7,10H2,1H3
InChIKeyMYMLKEKCCJTKDK-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.39
Rot. Bonds6

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

4-[[[5-(propylamino)-3-pyridinyl]amino]methyl]benzonitrile (PubChem CID 104534184) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 4-[[[5-(propylamino)-3-pyridinyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[5-(propylamino)-3-pyridinyl]amino]methyl]benzonitrile
PubChem CID104534184
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name4-[[[5-(propylamino)-3-pyridinyl]amino]methyl]benzonitrile
SMILESCCCNc1cncc(NCc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H18N4/c1-2-7-19-15-8-16(12-18-11-15)20-10-14-5-3-13(9-17)4-6-14/h3-6,8,11-12,19-20H,2,7,10H2,1H3
InChIKeyMYMLKEKCCJTKDK-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

4-[[(5-methyl-3-pyridinyl)amino]methyl]benzonitrile
CID 113278299
5-N-[(4-bromophenyl)methyl]-3-N-propylpyridine-3,5-diamine
CID 104532080
3-N-propyl-5-N-(pyridin-4-ylmethyl)pyridine-3,5-diamine
CID 104532744
5-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-propylpyridine-3,5-diamine
CID 104534286
4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile
CID 80821765
5-N-[(3-fluorophenyl)methyl]-3-N-propylpyridine-3,5-diamine
CID 104532755
5-N-[(3-bromophenyl)methyl]-3-N-propylpyridine-3,5-diamine
CID 104533230
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
4-(anilinomethyl)benzonitrile
CID 11148468
4-[(3-iodo-4-methylanilino)methyl]benzonitrile
CID 43230322
4-[[[6-(diethylamino)-3-pyridinyl]amino]methyl]benzonitrile
CID 43697331
4-[(4-cyanophenyl)methylamino]pyridine-2-carbonitrile
CID 62925693

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(propylamino)-3-pyridinyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[5-(propylamino)-3-pyridinyl]amino]methyl]benzonitrile (CID 104534184) is 4-[[[5-(propylamino)-3-pyridinyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[5-(propylamino)-3-pyridinyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[5-(propylamino)-3-pyridinyl]amino]methyl]benzonitrile is CCCNc1cncc(NCc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[[5-(propylamino)-3-pyridinyl]amino]methyl]benzonitrile?
The InChIKey is MYMLKEKCCJTKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-2-7-19-15-8-16(12-18-11-15)20-10-14-5-3-13(9-17)4-6-14/h3-6,8,11-12,19-20H,2,7,10H2,1H3.
What are the key properties of 4-[[[5-(propylamino)-3-pyridinyl]amino]methyl]benzonitrile?
4-[[[5-(propylamino)-3-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-[[[5-(propylamino)-3-pyridinyl]amino]methyl]benzonitrile is sourced from PubChem (CID 104534184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).