3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile

C16H22N2O — CID 116521793

IUPAC3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile
SMILESCC1(C)CCC(CN(CCC#N)c2ccccc2)O1
InChIInChI=1S/C16H22N2O/c1-16(2)10-9-15(19-16)13-18(12-6-11-17)14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-10,12-13H2,1-2H3
InChIKeyQOFWPPTXSOKNKP-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.36
Rot. Bonds5

About 3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile

3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile (PubChem CID 116521793) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile
PubChem CID116521793
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile
SMILESCC1(C)CCC(CN(CCC#N)c2ccccc2)O1
InChIInChI=1S/C16H22N2O/c1-16(2)10-9-15(19-16)13-18(12-6-11-17)14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-10,12-13H2,1-2H3
InChIKeyQOFWPPTXSOKNKP-UHFFFAOYSA-N
XLogP3.36
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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N,N-dimethyl-4-{[(tetrahydrofuran-2-ylmethyl)amino]methyl}aniline
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1-(2-Fluorophenyl)-4-[(5-methyloxolan-2-yl)methyl]piperazine
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3-[5-(Ethyl-phenyl-amino)-1-methyl-pent-3-ynyloxy]-propionitrile
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(2S)-2-(methoxymethyl)-1-phenylpyrrolidine
CID 59165648
N-(2-ethoxypropyl)-N-methylaniline
CID 86250003
8-Methyl-5-phenyl-2-oxa-5-azaspiro[3.4]octane
CID 146168789
N-[[5-(ethylaminomethyl)oxolan-2-yl]methyl]-4-fluoro-N-methylaniline
CID 55072018
N-[[5-(aminomethyl)oxolan-2-yl]methyl]-4-fluoro-N-methylaniline
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CID 55073643

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile (CID 116521793) is 3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile is CC1(C)CCC(CN(CCC#N)c2ccccc2)O1.
What is the InChIKey of 3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile?
The InChIKey is QOFWPPTXSOKNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(2)10-9-15(19-16)13-18(12-6-11-17)14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-10,12-13H2,1-2H3.
What are the key properties of 3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile?
3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile has a molecular weight of 258.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile is sourced from PubChem (CID 116521793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).