3-[2-(2-chloroethoxy)ethyl-propan-2-ylamino]propanenitrile

C10H19ClN2O — CID 63665034

IUPAC3-[2-(2-chloroethoxy)ethyl-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)CCOCCCl
InChIInChI=1S/C10H19ClN2O/c1-10(2)13(6-3-5-12)7-9-14-8-4-11/h10H,3-4,6-9H2,1-2H3
InChIKeyNPBRIINHPGLBTA-UHFFFAOYSA-N
MW218.73 g/mol
LogP1.87
Rot. Bonds8

About 3-[2-(2-chloroethoxy)ethyl-propan-2-ylamino]propanenitrile

3-[2-(2-chloroethoxy)ethyl-propan-2-ylamino]propanenitrile (PubChem CID 63665034) has the molecular formula C10H19ClN2O and a molecular weight of 218.73 g/mol. Its IUPAC name is 3-[2-(2-chloroethoxy)ethyl-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-chloroethoxy)ethyl-propan-2-ylamino]propanenitrile
PubChem CID63665034
Molecular FormulaC10H19ClN2O
Molecular Weight218.73 g/mol
Exact Mass218.12
IUPAC Name3-[2-(2-chloroethoxy)ethyl-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)CCOCCCl
InChIInChI=1S/C10H19ClN2O/c1-10(2)13(6-3-5-12)7-9-14-8-4-11/h10H,3-4,6-9H2,1-2H3
InChIKeyNPBRIINHPGLBTA-UHFFFAOYSA-N
XLogP1.87
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 51.87
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'}

Analyze 3-[2-(2-chloroethoxy)ethyl-propan-2-ylamino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-Ethoxyethyl(propan-2-yl)amino]propanenitrile
CID 61586269
3-[3-Chloropropyl(2-methoxyethyl)amino]propanenitrile
CID 63285655
3-[2-Chloroethyl(2-methoxyethyl)amino]propanenitrile
CID 63285705
3-chloro-N-(2-ethoxyethyl)-N-propan-2-ylpropan-1-amine
CID 63389609
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-cyclopropylamino]propanenitrile
CID 63665035
N-[2-(2-chloroethoxy)ethyl]-N-(2-methoxyethyl)butan-2-amine
CID 63665039
N-[2-(2-chloroethoxy)ethyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 63665040
N-butan-2-yl-N-[2-(2-chloroethoxy)ethyl]butan-1-amine
CID 63665042
N-[2-(2-chloroethoxy)ethyl]-1-methoxy-N-(2-methoxyethyl)propan-2-amine
CID 63665043

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroethoxy)ethyl-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[2-(2-chloroethoxy)ethyl-propan-2-ylamino]propanenitrile (CID 63665034) is 3-[2-(2-chloroethoxy)ethyl-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[2-(2-chloroethoxy)ethyl-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[2-(2-chloroethoxy)ethyl-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)CCOCCCl.
What is the InChIKey of 3-[2-(2-chloroethoxy)ethyl-propan-2-ylamino]propanenitrile?
The InChIKey is NPBRIINHPGLBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClN2O/c1-10(2)13(6-3-5-12)7-9-14-8-4-11/h10H,3-4,6-9H2,1-2H3.
What are the key properties of 3-[2-(2-chloroethoxy)ethyl-propan-2-ylamino]propanenitrile?
3-[2-(2-chloroethoxy)ethyl-propan-2-ylamino]propanenitrile has a molecular weight of 218.73 g/mol, XLogP of 1.87, 8 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-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 63665034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).