2-chloro-4-[1-(oxolan-3-yl)ethylamino]benzonitrile

C13H15ClN2O — CID 113483348

IUPAC2-chloro-4-[1-(oxolan-3-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)c(Cl)c1)C1CCOC1
InChIInChI=1S/C13H15ClN2O/c1-9(11-4-5-17-8-11)16-12-3-2-10(7-15)13(14)6-12/h2-3,6,9,11,16H,4-5,8H2,1H3
InChIKeyAAMRFGZTBBFOSY-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.05
Rot. Bonds3

About 2-chloro-4-[1-(oxolan-3-yl)ethylamino]benzonitrile

2-chloro-4-[1-(oxolan-3-yl)ethylamino]benzonitrile (PubChem CID 113483348) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-chloro-4-[1-(oxolan-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-(oxolan-3-yl)ethylamino]benzonitrile
PubChem CID113483348
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-chloro-4-[1-(oxolan-3-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)c(Cl)c1)C1CCOC1
InChIInChI=1S/C13H15ClN2O/c1-9(11-4-5-17-8-11)16-12-3-2-10(7-15)13(14)6-12/h2-3,6,9,11,16H,4-5,8H2,1H3
InChIKeyAAMRFGZTBBFOSY-UHFFFAOYSA-N
XLogP3.05
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(oxolan-3-yl)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[1-(oxolan-3-yl)ethylamino]benzonitrile (CID 113483348) is 2-chloro-4-[1-(oxolan-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-(oxolan-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-(oxolan-3-yl)ethylamino]benzonitrile is CC(Nc1ccc(C#N)c(Cl)c1)C1CCOC1.
What is the InChIKey of 2-chloro-4-[1-(oxolan-3-yl)ethylamino]benzonitrile?
The InChIKey is AAMRFGZTBBFOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-9(11-4-5-17-8-11)16-12-3-2-10(7-15)13(14)6-12/h2-3,6,9,11,16H,4-5,8H2,1H3.
What are the key properties of 2-chloro-4-[1-(oxolan-3-yl)ethylamino]benzonitrile?
2-chloro-4-[1-(oxolan-3-yl)ethylamino]benzonitrile has a molecular weight of 250.73 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(oxolan-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 113483348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).