3-[(3-chloro-2-methylprop-2-enyl)-(2-methoxyethyl)amino]propanenitrile

C10H17ClN2O — CID 106438441

IUPAC3-[(3-chloro-2-methylprop-2-enyl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC(C)=CCl
InChIInChI=1S/C10H17ClN2O/c1-10(8-11)9-13(5-3-4-12)6-7-14-2/h8H,3,5-7,9H2,1-2H3
InChIKeySMHQIXKGYPIPCQ-UHFFFAOYSA-N
MW216.71 g/mol
LogP1.99
Rot. Bonds7

About 3-[(3-chloro-2-methylprop-2-enyl)-(2-methoxyethyl)amino]propanenitrile

3-[(3-chloro-2-methylprop-2-enyl)-(2-methoxyethyl)amino]propanenitrile (PubChem CID 106438441) has the molecular formula C10H17ClN2O and a molecular weight of 216.71 g/mol. Its IUPAC name is 3-[(3-chloro-2-methylprop-2-enyl)-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(3-chloro-2-methylprop-2-enyl)-(2-methoxyethyl)amino]propanenitrile
PubChem CID106438441
Molecular FormulaC10H17ClN2O
Molecular Weight216.71 g/mol
Exact Mass216.10
IUPAC Name3-[(3-chloro-2-methylprop-2-enyl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC(C)=CCl
InChIInChI=1S/C10H17ClN2O/c1-10(8-11)9-13(5-3-4-12)6-7-14-2/h8H,3,5-7,9H2,1-2H3
InChIKeySMHQIXKGYPIPCQ-UHFFFAOYSA-N
XLogP1.99
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-methylprop-2-enyl)-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(3-chloro-2-methylprop-2-enyl)-(2-methoxyethyl)amino]propanenitrile (CID 106438441) is 3-[(3-chloro-2-methylprop-2-enyl)-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(3-chloro-2-methylprop-2-enyl)-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(3-chloro-2-methylprop-2-enyl)-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)CC(C)=CCl.
What is the InChIKey of 3-[(3-chloro-2-methylprop-2-enyl)-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is SMHQIXKGYPIPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O/c1-10(8-11)9-13(5-3-4-12)6-7-14-2/h8H,3,5-7,9H2,1-2H3.
What are the key properties of 3-[(3-chloro-2-methylprop-2-enyl)-(2-methoxyethyl)amino]propanenitrile?
3-[(3-chloro-2-methylprop-2-enyl)-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 216.71 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-methylprop-2-enyl)-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 106438441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).