3-[2-(2-chloroethoxy)ethyl-(2-methylpropyl)amino]propanenitrile

C11H21ClN2O — CID 63665243

IUPAC3-[2-(2-chloroethoxy)ethyl-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)CCOCCCl
InChIInChI=1S/C11H21ClN2O/c1-11(2)10-14(6-3-5-13)7-9-15-8-4-12/h11H,3-4,6-10H2,1-2H3
InChIKeyWOCAVEDZTLBQJJ-UHFFFAOYSA-N
MW232.75 g/mol
LogP2.11
Rot. Bonds9

About 3-[2-(2-chloroethoxy)ethyl-(2-methylpropyl)amino]propanenitrile

3-[2-(2-chloroethoxy)ethyl-(2-methylpropyl)amino]propanenitrile (PubChem CID 63665243) has the molecular formula C11H21ClN2O and a molecular weight of 232.75 g/mol. Its IUPAC name is 3-[2-(2-chloroethoxy)ethyl-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-chloroethoxy)ethyl-(2-methylpropyl)amino]propanenitrile
PubChem CID63665243
Molecular FormulaC11H21ClN2O
Molecular Weight232.75 g/mol
Exact Mass232.13
IUPAC Name3-[2-(2-chloroethoxy)ethyl-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)CCOCCCl
InChIInChI=1S/C11H21ClN2O/c1-11(2)10-14(6-3-5-13)7-9-15-8-4-12/h11H,3-4,6-10H2,1-2H3
InChIKeyWOCAVEDZTLBQJJ-UHFFFAOYSA-N
XLogP2.11
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-Ethoxyethyl(2-methylpropyl)amino]propanenitrile
CID 60691302
3-[2-Ethoxyethyl(ethyl)amino]-2-methylpropanenitrile
CID 61575771
3-[2-Ethoxyethyl(methyl)amino]-2-methylpropanenitrile
CID 61578156
3-[3-Chloropropyl(2-methoxyethyl)amino]propanenitrile
CID 63285655
3-[2-Chloroethyl(2-methoxyethyl)amino]propanenitrile
CID 63285705
3-[2-(2-Chloroethoxy)ethyl-ethylamino]-2-methylpropanenitrile
CID 63665024
3-[2-(2-Chloroethoxy)ethyl-ethylamino]propanenitrile
CID 63665025
3-[2-(2-Chloroethoxy)ethyl-methylamino]-2-methylpropanenitrile
CID 63665026
3-[2-(2-Chloroethoxy)ethyl-propan-2-ylamino]propanenitrile
CID 63665034
3-[2-(2-Chloroethoxy)ethyl-cyclopropylamino]propanenitrile
CID 63665035
N-[2-(2-chloroethoxy)ethyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 63665040
N'-[2-(2-chloroethoxy)ethyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 63665238

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroethoxy)ethyl-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[2-(2-chloroethoxy)ethyl-(2-methylpropyl)amino]propanenitrile (CID 63665243) is 3-[2-(2-chloroethoxy)ethyl-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[2-(2-chloroethoxy)ethyl-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[2-(2-chloroethoxy)ethyl-(2-methylpropyl)amino]propanenitrile is CC(C)CN(CCC#N)CCOCCCl.
What is the InChIKey of 3-[2-(2-chloroethoxy)ethyl-(2-methylpropyl)amino]propanenitrile?
The InChIKey is WOCAVEDZTLBQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN2O/c1-11(2)10-14(6-3-5-13)7-9-15-8-4-12/h11H,3-4,6-10H2,1-2H3.
What are the key properties of 3-[2-(2-chloroethoxy)ethyl-(2-methylpropyl)amino]propanenitrile?
3-[2-(2-chloroethoxy)ethyl-(2-methylpropyl)amino]propanenitrile has a molecular weight of 232.75 g/mol, XLogP of 2.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroethoxy)ethyl-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 63665243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).