3-[3-chloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile

C9H15ClN2O — CID 76994138

IUPAC3-[3-chloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CC=CCl)CCC#N
InChIInChI=1S/C9H15ClN2O/c1-13-9-8-12(6-2-4-10)7-3-5-11/h2,4H,3,6-9H2,1H3
InChIKeyNMYYTDHQYSISIX-UHFFFAOYSA-N
MW202.69 g/mol
LogP1.60
Rot. Bonds7

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

3-[3-chloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile (PubChem CID 76994138) has the molecular formula C9H15ClN2O and a molecular weight of 202.69 g/mol. Its IUPAC name is 3-[3-chloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[3-chloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile
PubChem CID76994138
Molecular FormulaC9H15ClN2O
Molecular Weight202.69 g/mol
Exact Mass202.09
IUPAC Name3-[3-chloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CC=CCl)CCC#N
InChIInChI=1S/C9H15ClN2O/c1-13-9-8-12(6-2-4-10)7-3-5-11/h2,4H,3,6-9H2,1H3
InChIKeyNMYYTDHQYSISIX-UHFFFAOYSA-N
XLogP1.60
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.69
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 52366784
CID 52366784
CID 63286707
CID 63286707
CID 63286824
CID 63286824
CID 76994141
CID 76994141
CID 77051135
CID 77051135
CID 77051142
CID 77051142
CID 77051742
CID 77051742
CID 78946253
CID 78946253
CID 79167562
CID 79167562
CID 103067854
CID 103067854
CID 106438441
CID 106438441
CID 107901192
CID 107901192

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[3-chloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile (CID 76994138) is 3-[3-chloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[3-chloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[3-chloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile is COCCN(CC=CCl)CCC#N.
What is the InChIKey of 3-[3-chloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile?
The InChIKey is NMYYTDHQYSISIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O/c1-13-9-8-12(6-2-4-10)7-3-5-11/h2,4H,3,6-9H2,1H3.
What are the key properties of 3-[3-chloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile?
3-[3-chloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile has a molecular weight of 202.69 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 76994138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).