2,2-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]pentanenitrile

C13H25N3 — CID 65254297

IUPAC2,2-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]pentanenitrile
SMILESCN1CCC(CNCCCC(C)(C)C#N)C1
InChIInChI=1S/C13H25N3/c1-13(2,11-14)6-4-7-15-9-12-5-8-16(3)10-12/h12,15H,4-10H2,1-3H3
InChIKeyOXRAIHUDYHWKBZ-UHFFFAOYSA-N
MW223.36 g/mol
LogP1.86
Rot. Bonds6

About 2,2-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]pentanenitrile

2,2-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]pentanenitrile (PubChem CID 65254297) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]pentanenitrile
PubChem CID65254297
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name2,2-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]pentanenitrile
SMILESCN1CCC(CNCCCC(C)(C)C#N)C1
InChIInChI=1S/C13H25N3/c1-13(2,11-14)6-4-7-15-9-12-5-8-16(3)10-12/h12,15H,4-10H2,1-3H3
InChIKeyOXRAIHUDYHWKBZ-UHFFFAOYSA-N
XLogP1.86
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 51.86
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-[(4-hydroxycyclohexyl)methylamino]-2,2-dimethylpentanenitrile
CID 114147881
2,2-dimethyl-5-[3-(propylaminomethyl)piperidin-1-yl]pentanenitrile
CID 65254674
2,2-dimethyl-5-(oxolan-3-ylmethylamino)pentanenitrile
CID 65253924
6-[4-[(2-methoxyethylamino)methyl]piperidin-1-yl]-2,2-dimethylhexanenitrile
CID 106714578
2,2-dimethyl-4-[3-(propylaminomethyl)piperidin-1-yl]butanenitrile
CID 65252040
2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine
CID 115204944
4-[(1,4-dimethylpiperazin-2-yl)methylamino]-2,2-dimethylbutanenitrile
CID 65253055
N-[(1-methylpyrrolidin-3-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 60854888
3-ethoxy-N-[(1-methylpyrrolidin-3-yl)methyl]propan-1-amine
CID 65175607
4-[3-[(2-methoxyethylamino)methyl]piperidin-1-yl]-2,2-dimethylbutanenitrile
CID 65251196
2,2-dimethyl-5-[(2-methylcyclohexyl)methylamino]pentanenitrile
CID 65254531
6-(2-cyclopropylethylamino)-2,2-dimethylhexanenitrile
CID 106709405

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]pentanenitrile (CID 65254297) is 2,2-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]pentanenitrile is CN1CCC(CNCCCC(C)(C)C#N)C1.
What is the InChIKey of 2,2-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]pentanenitrile?
The InChIKey is OXRAIHUDYHWKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-13(2,11-14)6-4-7-15-9-12-5-8-16(3)10-12/h12,15H,4-10H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]pentanenitrile?
2,2-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]pentanenitrile has a molecular weight of 223.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]pentanenitrile is sourced from PubChem (CID 65254297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).