4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile

C15H20N2O — CID 82833990

IUPAC4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile
SMILESCC1CCC(CNC(C)c2ccc(C#N)cc2)O1
InChIInChI=1S/C15H20N2O/c1-11-3-8-15(18-11)10-17-12(2)14-6-4-13(9-16)5-7-14/h4-7,11-12,15,17H,3,8,10H2,1-2H3
InChIKeyAIZMNPQFAGRORK-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.78
Rot. Bonds4

About 4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile

4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile (PubChem CID 82833990) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile
PubChem CID82833990
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile
SMILESCC1CCC(CNC(C)c2ccc(C#N)cc2)O1
InChIInChI=1S/C15H20N2O/c1-11-3-8-15(18-11)10-17-12(2)14-6-4-13(9-16)5-7-14/h4-7,11-12,15,17H,3,8,10H2,1-2H3
InChIKeyAIZMNPQFAGRORK-UHFFFAOYSA-N
XLogP2.78
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(4-bromophenyl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82836687
1-(4-tert-butylphenyl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82834989
4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile
CID 55030449
1-(3,4-dichlorophenyl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82834051
1-(1,3-benzodioxol-5-yl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82833988
N-ethyl-1-[4-[(5-methyloxolan-2-yl)methoxy]phenyl]ethanamine
CID 103132895
(1S)-1-(furan-2-yl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82836690
1-(2-chlorophenyl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82835073
1-(4-chlorophenyl)-2-methyl-N-[(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 82834259
N-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine
CID 82835445
N-[1-[4-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethyl]propan-1-amine
CID 103140422
N-[(5-methyloxolan-2-yl)methyl]-1-(5-methylthiophen-2-yl)propan-2-amine
CID 82835174

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile (CID 82833990) is 4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile is CC1CCC(CNC(C)c2ccc(C#N)cc2)O1.
What is the InChIKey of 4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile?
The InChIKey is AIZMNPQFAGRORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-3-8-15(18-11)10-17-12(2)14-6-4-13(9-16)5-7-14/h4-7,11-12,15,17H,3,8,10H2,1-2H3.
What are the key properties of 4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile?
4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-methyloxolan-2-yl)methylamino]ethyl]benzonitrile is sourced from PubChem (CID 82833990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).