3-[[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methylamino]methyl]benzonitrile

C20H25N3O — CID 119128702

IUPAC3-[[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methylamino]methyl]benzonitrile
SMILESCC(C)CC(C)Oc1cc(CNCc2cccc(C#N)c2)ccn1
InChIInChI=1S/C20H25N3O/c1-15(2)9-16(3)24-20-11-19(7-8-23-20)14-22-13-18-6-4-5-17(10-18)12-21/h4-8,10-11,15-16,22H,9,13-14H2,1-3H3
InChIKeyNSQLLVFODVGDCL-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.06
Rot. Bonds8

About 3-[[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methylamino]methyl]benzonitrile

3-[[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methylamino]methyl]benzonitrile (PubChem CID 119128702) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-[[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methylamino]methyl]benzonitrile
PubChem CID119128702
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name3-[[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methylamino]methyl]benzonitrile
SMILESCC(C)CC(C)Oc1cc(CNCc2cccc(C#N)c2)ccn1
InChIInChI=1S/C20H25N3O/c1-15(2)9-16(3)24-20-11-19(7-8-23-20)14-22-13-18-6-4-5-17(10-18)12-21/h4-8,10-11,15-16,22H,9,13-14H2,1-3H3
InChIKeyNSQLLVFODVGDCL-UHFFFAOYSA-N
XLogP4.06
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3-cyanophenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63883271
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
CID 113224473
methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
CID 43231753
3-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28670946
3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile
CID 60960478
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
CID 55110281
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712
methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60917853

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methylamino]methyl]benzonitrile (CID 119128702) is 3-[[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methylamino]methyl]benzonitrile is CC(C)CC(C)Oc1cc(CNCc2cccc(C#N)c2)ccn1.
What is the InChIKey of 3-[[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methylamino]methyl]benzonitrile?
The InChIKey is NSQLLVFODVGDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-15(2)9-16(3)24-20-11-19(7-8-23-20)14-22-13-18-6-4-5-17(10-18)12-21/h4-8,10-11,15-16,22H,9,13-14H2,1-3H3.
What are the key properties of 3-[[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methylamino]methyl]benzonitrile?
3-[[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methylamino]methyl]benzonitrile has a molecular weight of 323.44 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 119128702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).