2-chloro-4-[(2-methyloxolan-3-yl)methylamino]benzonitrile

C13H15ClN2O — CID 114105793

IUPAC2-chloro-4-[(2-methyloxolan-3-yl)methylamino]benzonitrile
SMILESCC1OCCC1CNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H15ClN2O/c1-9-11(4-5-17-9)8-16-12-3-2-10(7-15)13(14)6-12/h2-3,6,9,11,16H,4-5,8H2,1H3
InChIKeyMSRYZIRHFOPLBD-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.05
Rot. Bonds3

About 2-chloro-4-[(2-methyloxolan-3-yl)methylamino]benzonitrile

2-chloro-4-[(2-methyloxolan-3-yl)methylamino]benzonitrile (PubChem CID 114105793) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-chloro-4-[(2-methyloxolan-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-methyloxolan-3-yl)methylamino]benzonitrile
PubChem CID114105793
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-chloro-4-[(2-methyloxolan-3-yl)methylamino]benzonitrile
SMILESCC1OCCC1CNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H15ClN2O/c1-9-11(4-5-17-9)8-16-12-3-2-10(7-15)13(14)6-12/h2-3,6,9,11,16H,4-5,8H2,1H3
InChIKeyMSRYZIRHFOPLBD-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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Related Compounds

2-chloro-4-[[(1R,2S)-2-hydroxycyclopentyl]methylamino]benzonitrile
CID 95778487
2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile
CID 95778489
2-chloro-4-(oxan-3-ylmethylamino)benzonitrile
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4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2-chlorobenzonitrile
CID 79071928
2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile
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2-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 62945557
2-chloro-5-(oxan-4-ylmethylamino)benzonitrile
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2-chloro-4-(pentylamino)benzonitrile
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4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methyloxolan-3-yl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-methyloxolan-3-yl)methylamino]benzonitrile (CID 114105793) is 2-chloro-4-[(2-methyloxolan-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-methyloxolan-3-yl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-methyloxolan-3-yl)methylamino]benzonitrile is CC1OCCC1CNc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-methyloxolan-3-yl)methylamino]benzonitrile?
The InChIKey is MSRYZIRHFOPLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-9-11(4-5-17-9)8-16-12-3-2-10(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-[(2-methyloxolan-3-yl)methylamino]benzonitrile?
2-chloro-4-[(2-methyloxolan-3-yl)methylamino]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-[(2-methyloxolan-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 114105793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).