6-[1-[benzyl(methyl)amino]propan-2-ylamino]-3-chloropyridine-2-carbonitrile

C17H19ClN4 — CID 133435878

IUPAC6-[1-[benzyl(methyl)amino]propan-2-ylamino]-3-chloropyridine-2-carbonitrile
SMILESCC(CN(C)Cc1ccccc1)Nc1ccc(Cl)c(C#N)n1
InChIInChI=1S/C17H19ClN4/c1-13(11-22(2)12-14-6-4-3-5-7-14)20-17-9-8-15(18)16(10-19)21-17/h3-9,13H,11-12H2,1-2H3,(H,20,21)
InChIKeyZZJBWVGUYWYPJZ-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.54
Rot. Bonds6

About 6-[1-[benzyl(methyl)amino]propan-2-ylamino]-3-chloropyridine-2-carbonitrile

6-[1-[benzyl(methyl)amino]propan-2-ylamino]-3-chloropyridine-2-carbonitrile (PubChem CID 133435878) has the molecular formula C17H19ClN4 and a molecular weight of 314.82 g/mol. Its IUPAC name is 6-[1-[benzyl(methyl)amino]propan-2-ylamino]-3-chloropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[1-[benzyl(methyl)amino]propan-2-ylamino]-3-chloropyridine-2-carbonitrile
PubChem CID133435878
Molecular FormulaC17H19ClN4
Molecular Weight314.82 g/mol
Exact Mass314.13
IUPAC Name6-[1-[benzyl(methyl)amino]propan-2-ylamino]-3-chloropyridine-2-carbonitrile
SMILESCC(CN(C)Cc1ccccc1)Nc1ccc(Cl)c(C#N)n1
InChIInChI=1S/C17H19ClN4/c1-13(11-22(2)12-14-6-4-3-5-7-14)20-17-9-8-15(18)16(10-19)21-17/h3-9,13H,11-12H2,1-2H3,(H,20,21)
InChIKeyZZJBWVGUYWYPJZ-UHFFFAOYSA-N
XLogP3.54
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1-(1-benzylpyrazol-4-yl)ethylamino]-3-chloropyridine-2-carbonitrile
CID 133416856
3-chloro-6-[[3-[[ethyl(methyl)amino]methyl]phenyl]methylamino]pyridine-2-carbonitrile
CID 133309541
methyl 3-[benzyl-(5-chloro-6-cyano-2-pyridinyl)amino]-2-methylpropanoate
CID 154802958
3-chloro-6-(1-cyclobutylethylamino)pyridine-2-carbonitrile
CID 133417849
1-N-benzyl-1-N-methyl-2-N-(5-methyl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 133435889
1-N-benzyl-2-N-(2-fluoroethyl)-1-N-methylpropane-1,2-diamine
CID 130563731
2-N-[1-[benzyl(methyl)amino]propan-2-yl]propane-1,2-diamine
CID 130563657
6-[benzyl(cyclopropyl)amino]-3-chloropyridine-2-carbonitrile
CID 133350905
1-N-benzyl-1-N-methyl-2-N-(4-methylsulfonylphenyl)propane-1,2-diamine
CID 133452642
1-N-benzyl-1-N-methyl-2-N-[6-(2-methylimidazol-1-yl)pyrazin-2-yl]propane-1,2-diamine
CID 133435886
3-chloro-6-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]pyridine-2-carbonitrile
CID 133335763
2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367652

Frequently Asked Questions

What is the IUPAC name of 6-[1-[benzyl(methyl)amino]propan-2-ylamino]-3-chloropyridine-2-carbonitrile?
The IUPAC name of 6-[1-[benzyl(methyl)amino]propan-2-ylamino]-3-chloropyridine-2-carbonitrile (CID 133435878) is 6-[1-[benzyl(methyl)amino]propan-2-ylamino]-3-chloropyridine-2-carbonitrile.
What is the SMILES notation for 6-[1-[benzyl(methyl)amino]propan-2-ylamino]-3-chloropyridine-2-carbonitrile?
The canonical SMILES for 6-[1-[benzyl(methyl)amino]propan-2-ylamino]-3-chloropyridine-2-carbonitrile is CC(CN(C)Cc1ccccc1)Nc1ccc(Cl)c(C#N)n1.
What is the InChIKey of 6-[1-[benzyl(methyl)amino]propan-2-ylamino]-3-chloropyridine-2-carbonitrile?
The InChIKey is ZZJBWVGUYWYPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4/c1-13(11-22(2)12-14-6-4-3-5-7-14)20-17-9-8-15(18)16(10-19)21-17/h3-9,13H,11-12H2,1-2H3,(H,20,21).
What are the key properties of 6-[1-[benzyl(methyl)amino]propan-2-ylamino]-3-chloropyridine-2-carbonitrile?
6-[1-[benzyl(methyl)amino]propan-2-ylamino]-3-chloropyridine-2-carbonitrile has a molecular weight of 314.82 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[benzyl(methyl)amino]propan-2-ylamino]-3-chloropyridine-2-carbonitrile is sourced from PubChem (CID 133435878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).