2,2-dimethyl-6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]hexanenitrile

C17H33N3 — CID 106714587

IUPAC2,2-dimethyl-6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]hexanenitrile
SMILESCC(C)NCC1CCCCN1CCCCC(C)(C)C#N
InChIInChI=1S/C17H33N3/c1-15(2)19-13-16-9-5-7-11-20(16)12-8-6-10-17(3,4)14-18/h15-16,19H,5-13H2,1-4H3
InChIKeyPFKVRQMZKGWXJG-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.56
Rot. Bonds8

About 2,2-dimethyl-6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]hexanenitrile

2,2-dimethyl-6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]hexanenitrile (PubChem CID 106714587) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 2,2-dimethyl-6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]hexanenitrile
PubChem CID106714587
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name2,2-dimethyl-6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]hexanenitrile
SMILESCC(C)NCC1CCCCN1CCCCC(C)(C)C#N
InChIInChI=1S/C17H33N3/c1-15(2)19-13-16-9-5-7-11-20(16)12-8-6-10-17(3,4)14-18/h15-16,19H,5-13H2,1-4H3
InChIKeyPFKVRQMZKGWXJG-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
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-[2-[(cyclopropylamino)methyl]piperidin-1-yl]-2,2-dimethylhexanenitrile
CID 106714588
2,2-dimethyl-6-(2-propylpiperidin-1-yl)hexanenitrile
CID 106710103
5-(2-ethylpiperidin-1-yl)-2,2-dimethylpentanenitrile
CID 65257728
2-methyl-4-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]butan-2-ol
CID 79355209
2,2-dimethyl-5-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]pentanenitrile
CID 65255387
4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
CID 65251751
N-[(1-propylpyrrolidin-2-yl)methyl]propan-2-amine
CID 62579817
2-methyl-2-(propan-2-ylamino)-5-(2-propylpiperidin-1-yl)pentanenitrile
CID 83062285
N-[[1-(2-ethoxyethyl)piperidin-2-yl]methyl]propan-2-amine
CID 62581842
N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]propan-2-amine
CID 62579624
6-[[(1S)-1-cyclopentylethyl]amino]-2,2-dimethylhexanenitrile
CID 106709498
5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2,2-dimethylpentanenitrile
CID 103441934

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]hexanenitrile (CID 106714587) is 2,2-dimethyl-6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]hexanenitrile is CC(C)NCC1CCCCN1CCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]hexanenitrile?
The InChIKey is PFKVRQMZKGWXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-15(2)19-13-16-9-5-7-11-20(16)12-8-6-10-17(3,4)14-18/h15-16,19H,5-13H2,1-4H3.
What are the key properties of 2,2-dimethyl-6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]hexanenitrile?
2,2-dimethyl-6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]hexanenitrile has a molecular weight of 279.47 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]hexanenitrile is sourced from PubChem (CID 106714587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).