6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile

C17H33N3 — CID 104968525

IUPAC6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile
SMILESCCCNC(C)(C#N)CCCCN1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C17H33N3/c1-5-12-19-17(4,14-18)11-6-7-13-20-15(2)9-8-10-16(20)3/h15-16,19H,5-13H2,1-4H3/t15-,16+,17?
InChIKeyKQUAWHSNUHRTKU-SJPCQFCGSA-N
MW279.47 g/mol
LogP3.70
Rot. Bonds8

About 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile

6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile (PubChem CID 104968525) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile.

Molecular Properties

Compound Name6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile
PubChem CID104968525
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile
SMILESCCCNC(C)(C#N)CCCCN1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C17H33N3/c1-5-12-19-17(4,14-18)11-6-7-13-20-15(2)9-8-10-16(20)3/h15-16,19H,5-13H2,1-4H3/t15-,16+,17?
InChIKeyKQUAWHSNUHRTKU-SJPCQFCGSA-N
XLogP3.70
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.70
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

6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)hexanenitrile
CID 79184004
5-(2,3-dimethylpiperidin-1-yl)-2-methyl-2-(propylamino)pentanenitrile
CID 62124864
5-(2,6-dimethylpiperidin-1-yl)-2,2-dimethylpentanenitrile
CID 65257406
6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile
CID 64599701
2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile
CID 55111275
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)pentanenitrile
CID 63150606
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile
CID 79942985
6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(ethylamino)-2-methylhexanenitrile
CID 65324910
2-(cyclopropylmethylamino)-2-methylheptanenitrile
CID 80557594
1-hexyl-2,6-dimethylpiperidine
CID 6428887
4-(2-cyclobutylethoxy)-2-methyl-2-(propylamino)butanenitrile
CID 106204201
4-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(propylamino)butanenitrile
CID 63635579

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile?
The IUPAC name of 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile (CID 104968525) is 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile.
What is the SMILES notation for 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile?
The canonical SMILES for 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile is CCCNC(C)(C#N)CCCCN1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile?
The InChIKey is KQUAWHSNUHRTKU-SJPCQFCGSA-N. The full InChI is InChI=1S/C17H33N3/c1-5-12-19-17(4,14-18)11-6-7-13-20-15(2)9-8-10-16(20)3/h15-16,19H,5-13H2,1-4H3/t15-,16+,17?.
What are the key properties of 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile?
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile has a molecular weight of 279.47 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile is sourced from PubChem (CID 104968525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).