6-[2-(dimethylamino)ethyl]-11-hydroxy-8-(3-hydroxypropyl)undecanenitrile

C18H36N2O2 — CID 173201609

IUPAC6-[2-(dimethylamino)ethyl]-11-hydroxy-8-(3-hydroxypropyl)undecanenitrile
SMILESCN(C)CCC(CCCCC#N)CC(CCCO)CCCO
InChIInChI=1S/C18H36N2O2/c1-20(2)13-11-18(8-4-3-5-12-19)16-17(9-6-14-21)10-7-15-22/h17-18,21-22H,3-11,13-16H2,1-2H3
InChIKeyDFSQAKYKSOVJNU-UHFFFAOYSA-N
MW312.50 g/mol
LogP3.19
Rot. Bonds15

About 6-[2-(dimethylamino)ethyl]-11-hydroxy-8-(3-hydroxypropyl)undecanenitrile

6-[2-(dimethylamino)ethyl]-11-hydroxy-8-(3-hydroxypropyl)undecanenitrile (PubChem CID 173201609) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethyl]-11-hydroxy-8-(3-hydroxypropyl)undecanenitrile.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethyl]-11-hydroxy-8-(3-hydroxypropyl)undecanenitrile
PubChem CID173201609
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Name6-[2-(dimethylamino)ethyl]-11-hydroxy-8-(3-hydroxypropyl)undecanenitrile
SMILESCN(C)CCC(CCCCC#N)CC(CCCO)CCCO
InChIInChI=1S/C18H36N2O2/c1-20(2)13-11-18(8-4-3-5-12-19)16-17(9-6-14-21)10-7-15-22/h17-18,21-22H,3-11,13-16H2,1-2H3
InChIKeyDFSQAKYKSOVJNU-UHFFFAOYSA-N
XLogP3.19
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;5-hydroxypentanenitrile
CID 144859936
4-(dimethylamino)butanenitrile;hydrobromide
CID 46786342
5-[ethyl(3-hydroxypropyl)amino]pentanenitrile
CID 115666448
3-(cyanomethyl)octanedinitrile
CID 122418868
7-(2-cyanoethyl)tridecanedinitrile
CID 122418945
6-hexyltridecanenitrile
CID 129015600
(3S)-7-(dimethylamino)-3-(2,2-dimethylpropyl)heptan-1-ol
CID 118887513
4-bromo-7-hydroxyheptanenitrile
CID 138980150
(3R)-3-ethylhexane-1,6-diol
CID 118889856
6-methylheptanenitrile
CID 22036153
(4S)-4-(hydroxymethyl)tetradecanenitrile
CID 134853842
9-(2-hydroxyethyl)hexadecane-1,1,16-triol
CID 87737483

Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethyl]-11-hydroxy-8-(3-hydroxypropyl)undecanenitrile?
The IUPAC name of 6-[2-(dimethylamino)ethyl]-11-hydroxy-8-(3-hydroxypropyl)undecanenitrile (CID 173201609) is 6-[2-(dimethylamino)ethyl]-11-hydroxy-8-(3-hydroxypropyl)undecanenitrile.
What is the SMILES notation for 6-[2-(dimethylamino)ethyl]-11-hydroxy-8-(3-hydroxypropyl)undecanenitrile?
The canonical SMILES for 6-[2-(dimethylamino)ethyl]-11-hydroxy-8-(3-hydroxypropyl)undecanenitrile is CN(C)CCC(CCCCC#N)CC(CCCO)CCCO.
What is the InChIKey of 6-[2-(dimethylamino)ethyl]-11-hydroxy-8-(3-hydroxypropyl)undecanenitrile?
The InChIKey is DFSQAKYKSOVJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-20(2)13-11-18(8-4-3-5-12-19)16-17(9-6-14-21)10-7-15-22/h17-18,21-22H,3-11,13-16H2,1-2H3.
What are the key properties of 6-[2-(dimethylamino)ethyl]-11-hydroxy-8-(3-hydroxypropyl)undecanenitrile?
6-[2-(dimethylamino)ethyl]-11-hydroxy-8-(3-hydroxypropyl)undecanenitrile has a molecular weight of 312.50 g/mol, XLogP of 3.19, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethyl]-11-hydroxy-8-(3-hydroxypropyl)undecanenitrile is sourced from PubChem (CID 173201609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).