3-[2-(chloromethyl)prop-2-enyl-(2-methoxyethyl)amino]propanenitrile

C10H17ClN2O — CID 103067854

IUPAC3-[2-(chloromethyl)prop-2-enyl-(2-methoxyethyl)amino]propanenitrile
SMILESC=C(CCl)CN(CCC#N)CCOC
InChIInChI=1S/C10H17ClN2O/c1-10(8-11)9-13(5-3-4-12)6-7-14-2/h1,3,5-9H2,2H3
InChIKeySZPMAEULODZGEQ-UHFFFAOYSA-N
MW216.71 g/mol
LogP1.64
Rot. Bonds8

About 3-[2-(chloromethyl)prop-2-enyl-(2-methoxyethyl)amino]propanenitrile

3-[2-(chloromethyl)prop-2-enyl-(2-methoxyethyl)amino]propanenitrile (PubChem CID 103067854) has the molecular formula C10H17ClN2O and a molecular weight of 216.71 g/mol. Its IUPAC name is 3-[2-(chloromethyl)prop-2-enyl-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-(chloromethyl)prop-2-enyl-(2-methoxyethyl)amino]propanenitrile
PubChem CID103067854
Molecular FormulaC10H17ClN2O
Molecular Weight216.71 g/mol
Exact Mass216.10
IUPAC Name3-[2-(chloromethyl)prop-2-enyl-(2-methoxyethyl)amino]propanenitrile
SMILESC=C(CCl)CN(CCC#N)CCOC
InChIInChI=1S/C10H17ClN2O/c1-10(8-11)9-13(5-3-4-12)6-7-14-2/h1,3,5-9H2,2H3
InChIKeySZPMAEULODZGEQ-UHFFFAOYSA-N
XLogP1.64
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)prop-2-enyl-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[2-(chloromethyl)prop-2-enyl-(2-methoxyethyl)amino]propanenitrile (CID 103067854) is 3-[2-(chloromethyl)prop-2-enyl-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[2-(chloromethyl)prop-2-enyl-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[2-(chloromethyl)prop-2-enyl-(2-methoxyethyl)amino]propanenitrile is C=C(CCl)CN(CCC#N)CCOC.
What is the InChIKey of 3-[2-(chloromethyl)prop-2-enyl-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is SZPMAEULODZGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O/c1-10(8-11)9-13(5-3-4-12)6-7-14-2/h1,3,5-9H2,2H3.
What are the key properties of 3-[2-(chloromethyl)prop-2-enyl-(2-methoxyethyl)amino]propanenitrile?
3-[2-(chloromethyl)prop-2-enyl-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 216.71 g/mol, XLogP of 1.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)prop-2-enyl-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 103067854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).