6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexanenitrile

C16H31N3 — CID 79184283

IUPAC6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexanenitrile
SMILESCC(C)NC(C)(C#N)CCCCN1CC(C)C(C)C1
InChIInChI=1S/C16H31N3/c1-13(2)18-16(5,12-17)8-6-7-9-19-10-14(3)15(4)11-19/h13-15,18H,6-11H2,1-5H3
InChIKeyNFPVRBXSOVDIJV-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.02
Rot. Bonds7

About 6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexanenitrile

6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexanenitrile (PubChem CID 79184283) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexanenitrile.

Molecular Properties

Compound Name6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexanenitrile
PubChem CID79184283
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexanenitrile
SMILESCC(C)NC(C)(C#N)CCCCN1CC(C)C(C)C1
InChIInChI=1S/C16H31N3/c1-13(2)18-16(5,12-17)8-6-7-9-19-10-14(3)15(4)11-19/h13-15,18H,6-11H2,1-5H3
InChIKeyNFPVRBXSOVDIJV-UHFFFAOYSA-N
XLogP3.02
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexanenitrile?
The IUPAC name of 6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexanenitrile (CID 79184283) is 6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexanenitrile.
What is the SMILES notation for 6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexanenitrile?
The canonical SMILES for 6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexanenitrile is CC(C)NC(C)(C#N)CCCCN1CC(C)C(C)C1.
What is the InChIKey of 6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexanenitrile?
The InChIKey is NFPVRBXSOVDIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-13(2)18-16(5,12-17)8-6-7-9-19-10-14(3)15(4)11-19/h13-15,18H,6-11H2,1-5H3.
What are the key properties of 6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexanenitrile?
6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexanenitrile has a molecular weight of 265.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexanenitrile is sourced from PubChem (CID 79184283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).