3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile

C17H18Cl2N2O3 — CID 78793486

IUPAC3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1ccco1)CC(O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C17H18Cl2N2O3/c18-15-5-1-6-16(19)17(15)24-12-13(22)10-21(8-3-7-20)11-14-4-2-9-23-14/h1-2,4-6,9,13,22H,3,8,10-12H2
InChIKeyBZDFPTIAUNNBKZ-UHFFFAOYSA-N
MW369.25 g/mol
LogP3.74
Rot. Bonds9

About 3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile

3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile (PubChem CID 78793486) has the molecular formula C17H18Cl2N2O3 and a molecular weight of 369.25 g/mol. Its IUPAC name is 3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile
PubChem CID78793486
Molecular FormulaC17H18Cl2N2O3
Molecular Weight369.25 g/mol
Exact Mass368.07
IUPAC Name3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1ccco1)CC(O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C17H18Cl2N2O3/c18-15-5-1-6-16(19)17(15)24-12-13(22)10-21(8-3-7-20)11-14-4-2-9-23-14/h1-2,4-6,9,13,22H,3,8,10-12H2
InChIKeyBZDFPTIAUNNBKZ-UHFFFAOYSA-N
XLogP3.74
TPSA69.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile (CID 78793486) is 3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile is N#CCCN(Cc1ccco1)CC(O)COc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile?
The InChIKey is BZDFPTIAUNNBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O3/c18-15-5-1-6-16(19)17(15)24-12-13(22)10-21(8-3-7-20)11-14-4-2-9-23-14/h1-2,4-6,9,13,22H,3,8,10-12H2.
What are the key properties of 3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile?
3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile has a molecular weight of 369.25 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 78793486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).