4-chloro-2-(oxolan-3-ylmethylamino)benzonitrile

C12H13ClN2O — CID 43681666

IUPAC4-chloro-2-(oxolan-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC1CCOC1
InChIInChI=1S/C12H13ClN2O/c13-11-2-1-10(6-14)12(5-11)15-7-9-3-4-16-8-9/h1-2,5,9,15H,3-4,7-8H2
InChIKeyAMVNTLKGMQOQDC-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.66
Rot. Bonds3

About 4-chloro-2-(oxolan-3-ylmethylamino)benzonitrile

4-chloro-2-(oxolan-3-ylmethylamino)benzonitrile (PubChem CID 43681666) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 4-chloro-2-(oxolan-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(oxolan-3-ylmethylamino)benzonitrile
PubChem CID43681666
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name4-chloro-2-(oxolan-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC1CCOC1
InChIInChI=1S/C12H13ClN2O/c13-11-2-1-10(6-14)12(5-11)15-7-9-3-4-16-8-9/h1-2,5,9,15H,3-4,7-8H2
InChIKeyAMVNTLKGMQOQDC-UHFFFAOYSA-N
XLogP2.66
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(oxolan-3-ylmethylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(oxolan-3-ylmethylamino)benzonitrile (CID 43681666) is 4-chloro-2-(oxolan-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(oxolan-3-ylmethylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(oxolan-3-ylmethylamino)benzonitrile is N#Cc1ccc(Cl)cc1NCC1CCOC1.
What is the InChIKey of 4-chloro-2-(oxolan-3-ylmethylamino)benzonitrile?
The InChIKey is AMVNTLKGMQOQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-11-2-1-10(6-14)12(5-11)15-7-9-3-4-16-8-9/h1-2,5,9,15H,3-4,7-8H2.
What are the key properties of 4-chloro-2-(oxolan-3-ylmethylamino)benzonitrile?
4-chloro-2-(oxolan-3-ylmethylamino)benzonitrile has a molecular weight of 236.70 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(oxolan-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 43681666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).