2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile

C13H19N3 — CID 65247657

IUPAC2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile
SMILESCc1ccc(CNCCC(C)(C)C#N)cn1
InChIInChI=1S/C13H19N3/c1-11-4-5-12(9-16-11)8-15-7-6-13(2,3)10-14/h4-5,9,15H,6-8H2,1-3H3
InChIKeyXCIPUCSOLMUVKE-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.42
Rot. Bonds5

About 2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile

2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile (PubChem CID 65247657) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile
PubChem CID65247657
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile
SMILESCc1ccc(CNCCC(C)(C)C#N)cn1
InChIInChI=1S/C13H19N3/c1-11-4-5-12(9-16-11)8-15-7-6-13(2,3)10-14/h4-5,9,15H,6-8H2,1-3H3
InChIKeyXCIPUCSOLMUVKE-UHFFFAOYSA-N
XLogP2.42
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(6-methyl-3-pyridinyl)methylamino]pentanenitrile
CID 62996744
2-fluoro-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 80695988
N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 104755850
2-methyl-N-[(6-methyl-3-pyridinyl)methyl]-2-methylsulfanylpropan-1-amine
CID 104756449
N-[(6-methyl-3-pyridinyl)methyl]heptan-1-amine
CID 62996508
ethane;N'-[(6-methyl-3-pyridinyl)methyl]butane-1,4-diamine
CID 145198308
5-[(4-hydroxyphenyl)methylamino]-2,2-dimethylpentanenitrile
CID 114331783
2-N-ethyl-2-methyl-1-N-[(6-methyl-3-pyridinyl)methyl]propane-1,2-diamine
CID 134406499
2-methyl-1-[(6-methyl-3-pyridinyl)methylamino]-3-methylsulfanylpropan-2-ol
CID 104755765
1,5-dimethyl-4-[[(6-methyl-3-pyridinyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 115582683
N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine
CID 115683638
3-[(6-methyl-3-pyridinyl)methylamino]butanenitrile
CID 62996928

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile (CID 65247657) is 2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile is Cc1ccc(CNCCC(C)(C)C#N)cn1.
What is the InChIKey of 2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile?
The InChIKey is XCIPUCSOLMUVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-11-4-5-12(9-16-11)8-15-7-6-13(2,3)10-14/h4-5,9,15H,6-8H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile?
2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile has a molecular weight of 217.32 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile is sourced from PubChem (CID 65247657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).