3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile

C12H17N3O — CID 106503701

IUPAC3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile
SMILESCOc1ccc(N(CCC#N)C(C)C)nc1
InChIInChI=1S/C12H17N3O/c1-10(2)15(8-4-7-13)12-6-5-11(16-3)9-14-12/h5-6,9-10H,4,8H2,1-3H3
InChIKeyYHMSJSYWERXMKC-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.22
Rot. Bonds5

About 3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile

3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile (PubChem CID 106503701) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile
PubChem CID106503701
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile
SMILESCOc1ccc(N(CCC#N)C(C)C)nc1
InChIInChI=1S/C12H17N3O/c1-10(2)15(8-4-7-13)12-6-5-11(16-3)9-14-12/h5-6,9-10H,4,8H2,1-3H3
InChIKeyYHMSJSYWERXMKC-UHFFFAOYSA-N
XLogP2.22
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile (CID 106503701) is 3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile is COc1ccc(N(CCC#N)C(C)C)nc1.
What is the InChIKey of 3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile?
The InChIKey is YHMSJSYWERXMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-10(2)15(8-4-7-13)12-6-5-11(16-3)9-14-12/h5-6,9-10H,4,8H2,1-3H3.
What are the key properties of 3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile?
3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile has a molecular weight of 219.29 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-2-pyridinyl)-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 106503701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).