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

C16H31N3 — CID 79184004

IUPAC6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)hexanenitrile
SMILESCCCNC(C)(C#N)CCCCN1CC(C)C(C)C1
InChIInChI=1S/C16H31N3/c1-5-9-18-16(4,13-17)8-6-7-10-19-11-14(2)15(3)12-19/h14-15,18H,5-12H2,1-4H3
InChIKeyZAPORURLRQNVCZ-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.03
Rot. Bonds8

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

6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)hexanenitrile (PubChem CID 79184004) 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-(propylamino)hexanenitrile.

Molecular Properties

Compound Name6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)hexanenitrile
PubChem CID79184004
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)hexanenitrile
SMILESCCCNC(C)(C#N)CCCCN1CC(C)C(C)C1
InChIInChI=1S/C16H31N3/c1-5-9-18-16(4,13-17)8-6-7-10-19-11-14(2)15(3)12-19/h14-15,18H,5-12H2,1-4H3
InChIKeyZAPORURLRQNVCZ-UHFFFAOYSA-N
XLogP3.03
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.03
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-(propylamino)hexanenitrile?
The IUPAC name of 6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)hexanenitrile (CID 79184004) is 6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)hexanenitrile.
What is the SMILES notation for 6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)hexanenitrile?
The canonical SMILES for 6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)hexanenitrile is CCCNC(C)(C#N)CCCCN1CC(C)C(C)C1.
What is the InChIKey of 6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)hexanenitrile?
The InChIKey is ZAPORURLRQNVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-5-9-18-16(4,13-17)8-6-7-10-19-11-14(2)15(3)12-19/h14-15,18H,5-12H2,1-4H3.
What are the key properties of 6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)hexanenitrile?
6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)hexanenitrile has a molecular weight of 265.44 g/mol, XLogP of 3.03, 8 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-(propylamino)hexanenitrile is sourced from PubChem (CID 79184004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).