3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]butanenitrile

C13H19N3O2 — CID 103172838

IUPAC3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]butanenitrile
SMILESCOc1ccnc(CN(C)C(C)CC#N)c1OC
InChIInChI=1S/C13H19N3O2/c1-10(5-7-14)16(2)9-11-13(18-4)12(17-3)6-8-15-11/h6,8,10H,5,9H2,1-4H3
InChIKeyPNETZHOIGQQPCL-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.83
Rot. Bonds6

About 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]butanenitrile

3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]butanenitrile (PubChem CID 103172838) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]butanenitrile
PubChem CID103172838
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]butanenitrile
SMILESCOc1ccnc(CN(C)C(C)CC#N)c1OC
InChIInChI=1S/C13H19N3O2/c1-10(5-7-14)16(2)9-11-13(18-4)12(17-3)6-8-15-11/h6,8,10H,5,9H2,1-4H3
InChIKeyPNETZHOIGQQPCL-UHFFFAOYSA-N
XLogP1.83
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]butanenitrile?
The IUPAC name of 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]butanenitrile (CID 103172838) is 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]butanenitrile.
What is the SMILES notation for 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]butanenitrile?
The canonical SMILES for 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]butanenitrile is COc1ccnc(CN(C)C(C)CC#N)c1OC.
What is the InChIKey of 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]butanenitrile?
The InChIKey is PNETZHOIGQQPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10(5-7-14)16(2)9-11-13(18-4)12(17-3)6-8-15-11/h6,8,10H,5,9H2,1-4H3.
What are the key properties of 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]butanenitrile?
3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]butanenitrile has a molecular weight of 249.31 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxy-2-pyridinyl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 103172838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).