3-[3-chloro-N-(2-hydroxyethyl)anilino]propanenitrile

C11H13ClN2O — CID 21325789

IUPAC3-[3-chloro-N-(2-hydroxyethyl)anilino]propanenitrile
SMILESN#CCCN(CCO)c1cccc(Cl)c1
InChIInChI=1S/C11H13ClN2O/c12-10-3-1-4-11(9-10)14(7-8-15)6-2-5-13/h1,3-4,9,15H,2,6-8H2
InChIKeyPQPSFERSPRRRCA-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.05
Rot. Bonds5

About 3-[3-chloro-N-(2-hydroxyethyl)anilino]propanenitrile

3-[3-chloro-N-(2-hydroxyethyl)anilino]propanenitrile (PubChem CID 21325789) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 3-[3-chloro-N-(2-hydroxyethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[3-chloro-N-(2-hydroxyethyl)anilino]propanenitrile
PubChem CID21325789
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name3-[3-chloro-N-(2-hydroxyethyl)anilino]propanenitrile
SMILESN#CCCN(CCO)c1cccc(Cl)c1
InChIInChI=1S/C11H13ClN2O/c12-10-3-1-4-11(9-10)14(7-8-15)6-2-5-13/h1,3-4,9,15H,2,6-8H2
InChIKeyPQPSFERSPRRRCA-UHFFFAOYSA-N
XLogP2.05
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-N-(2-hydroxyethyl)anilino]propanenitrile?
The IUPAC name of 3-[3-chloro-N-(2-hydroxyethyl)anilino]propanenitrile (CID 21325789) is 3-[3-chloro-N-(2-hydroxyethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[3-chloro-N-(2-hydroxyethyl)anilino]propanenitrile?
The canonical SMILES for 3-[3-chloro-N-(2-hydroxyethyl)anilino]propanenitrile is N#CCCN(CCO)c1cccc(Cl)c1.
What is the InChIKey of 3-[3-chloro-N-(2-hydroxyethyl)anilino]propanenitrile?
The InChIKey is PQPSFERSPRRRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c12-10-3-1-4-11(9-10)14(7-8-15)6-2-5-13/h1,3-4,9,15H,2,6-8H2.
What are the key properties of 3-[3-chloro-N-(2-hydroxyethyl)anilino]propanenitrile?
3-[3-chloro-N-(2-hydroxyethyl)anilino]propanenitrile has a molecular weight of 224.69 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-N-(2-hydroxyethyl)anilino]propanenitrile is sourced from PubChem (CID 21325789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).