2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-4-carbonitrile

C13H17N3O — CID 114119313

IUPAC2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-4-carbonitrile
SMILESCOC1CC(Nc2cc(C#N)ccn2)C1(C)C
InChIInChI=1S/C13H17N3O/c1-13(2)10(7-11(13)17-3)16-12-6-9(8-14)4-5-15-12/h4-6,10-11H,7H2,1-3H3,(H,15,16)
InChIKeyKAVUQRDQKXGFPR-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.18
Rot. Bonds3

About 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-4-carbonitrile

2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-4-carbonitrile (PubChem CID 114119313) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-4-carbonitrile
PubChem CID114119313
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-4-carbonitrile
SMILESCOC1CC(Nc2cc(C#N)ccn2)C1(C)C
InChIInChI=1S/C13H17N3O/c1-13(2)10(7-11(13)17-3)16-12-6-9(8-14)4-5-15-12/h4-6,10-11H,7H2,1-3H3,(H,15,16)
InChIKeyKAVUQRDQKXGFPR-UHFFFAOYSA-N
XLogP2.18
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-4-carbonitrile?
The IUPAC name of 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-4-carbonitrile (CID 114119313) is 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-4-carbonitrile is COC1CC(Nc2cc(C#N)ccn2)C1(C)C.
What is the InChIKey of 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-4-carbonitrile?
The InChIKey is KAVUQRDQKXGFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-13(2)10(7-11(13)17-3)16-12-6-9(8-14)4-5-15-12/h4-6,10-11H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-4-carbonitrile?
2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-4-carbonitrile has a molecular weight of 231.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]pyridine-4-carbonitrile is sourced from PubChem (CID 114119313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).