4-ethyl-4-[[(1-propylpiperidin-4-yl)amino]methyl]hexanenitrile

C17H33N3 — CID 39782625

IUPAC4-ethyl-4-[[(1-propylpiperidin-4-yl)amino]methyl]hexanenitrile
SMILESCCCN1CCC(NCC(CC)(CC)CCC#N)CC1
InChIInChI=1S/C17H33N3/c1-4-12-20-13-8-16(9-14-20)19-15-17(5-2,6-3)10-7-11-18/h16,19H,4-10,12-15H2,1-3H3
InChIKeyAIFMRKXIFVLKKJ-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.56
Rot. Bonds9

About 4-ethyl-4-[[(1-propylpiperidin-4-yl)amino]methyl]hexanenitrile

4-ethyl-4-[[(1-propylpiperidin-4-yl)amino]methyl]hexanenitrile (PubChem CID 39782625) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 4-ethyl-4-[[(1-propylpiperidin-4-yl)amino]methyl]hexanenitrile.

Molecular Properties

Compound Name4-ethyl-4-[[(1-propylpiperidin-4-yl)amino]methyl]hexanenitrile
PubChem CID39782625
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name4-ethyl-4-[[(1-propylpiperidin-4-yl)amino]methyl]hexanenitrile
SMILESCCCN1CCC(NCC(CC)(CC)CCC#N)CC1
InChIInChI=1S/C17H33N3/c1-4-12-20-13-8-16(9-14-20)19-15-17(5-2,6-3)10-7-11-18/h16,19H,4-10,12-15H2,1-3H3
InChIKeyAIFMRKXIFVLKKJ-UHFFFAOYSA-N
XLogP3.56
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[[(1-propylpiperidin-4-yl)amino]methyl]hexanenitrile?
The IUPAC name of 4-ethyl-4-[[(1-propylpiperidin-4-yl)amino]methyl]hexanenitrile (CID 39782625) is 4-ethyl-4-[[(1-propylpiperidin-4-yl)amino]methyl]hexanenitrile.
What is the SMILES notation for 4-ethyl-4-[[(1-propylpiperidin-4-yl)amino]methyl]hexanenitrile?
The canonical SMILES for 4-ethyl-4-[[(1-propylpiperidin-4-yl)amino]methyl]hexanenitrile is CCCN1CCC(NCC(CC)(CC)CCC#N)CC1.
What is the InChIKey of 4-ethyl-4-[[(1-propylpiperidin-4-yl)amino]methyl]hexanenitrile?
The InChIKey is AIFMRKXIFVLKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-4-12-20-13-8-16(9-14-20)19-15-17(5-2,6-3)10-7-11-18/h16,19H,4-10,12-15H2,1-3H3.
What are the key properties of 4-ethyl-4-[[(1-propylpiperidin-4-yl)amino]methyl]hexanenitrile?
4-ethyl-4-[[(1-propylpiperidin-4-yl)amino]methyl]hexanenitrile has a molecular weight of 279.47 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[[(1-propylpiperidin-4-yl)amino]methyl]hexanenitrile is sourced from PubChem (CID 39782625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).