3-[(6-methoxy-2-pyridinyl)methyl-propan-2-ylamino]propanenitrile

C13H19N3O — CID 63986878

IUPAC3-[(6-methoxy-2-pyridinyl)methyl-propan-2-ylamino]propanenitrile
SMILESCOc1cccc(CN(CCC#N)C(C)C)n1
InChIInChI=1S/C13H19N3O/c1-11(2)16(9-5-8-14)10-12-6-4-7-13(15-12)17-3/h4,6-7,11H,5,9-10H2,1-3H3
InChIKeyNHMLTNYHWLJXCQ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.21
Rot. Bonds6

About 3-[(6-methoxy-2-pyridinyl)methyl-propan-2-ylamino]propanenitrile

3-[(6-methoxy-2-pyridinyl)methyl-propan-2-ylamino]propanenitrile (PubChem CID 63986878) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-[(6-methoxy-2-pyridinyl)methyl-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(6-methoxy-2-pyridinyl)methyl-propan-2-ylamino]propanenitrile
PubChem CID63986878
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3-[(6-methoxy-2-pyridinyl)methyl-propan-2-ylamino]propanenitrile
SMILESCOc1cccc(CN(CCC#N)C(C)C)n1
InChIInChI=1S/C13H19N3O/c1-11(2)16(9-5-8-14)10-12-6-4-7-13(15-12)17-3/h4,6-7,11H,5,9-10H2,1-3H3
InChIKeyNHMLTNYHWLJXCQ-UHFFFAOYSA-N
XLogP2.21
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-2-pyridinyl)methyl-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(6-methoxy-2-pyridinyl)methyl-propan-2-ylamino]propanenitrile (CID 63986878) is 3-[(6-methoxy-2-pyridinyl)methyl-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(6-methoxy-2-pyridinyl)methyl-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(6-methoxy-2-pyridinyl)methyl-propan-2-ylamino]propanenitrile is COc1cccc(CN(CCC#N)C(C)C)n1.
What is the InChIKey of 3-[(6-methoxy-2-pyridinyl)methyl-propan-2-ylamino]propanenitrile?
The InChIKey is NHMLTNYHWLJXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-11(2)16(9-5-8-14)10-12-6-4-7-13(15-12)17-3/h4,6-7,11H,5,9-10H2,1-3H3.
What are the key properties of 3-[(6-methoxy-2-pyridinyl)methyl-propan-2-ylamino]propanenitrile?
3-[(6-methoxy-2-pyridinyl)methyl-propan-2-ylamino]propanenitrile has a molecular weight of 233.31 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-2-pyridinyl)methyl-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 63986878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).