3-[3-(methylaminomethyl)phenoxy]pentanenitrile

C13H18N2O — CID 106485978

IUPAC3-[3-(methylaminomethyl)phenoxy]pentanenitrile
SMILESCCC(CC#N)Oc1cccc(CNC)c1
InChIInChI=1S/C13H18N2O/c1-3-12(7-8-14)16-13-6-4-5-11(9-13)10-15-2/h4-6,9,12,15H,3,7,10H2,1-2H3
InChIKeyFMSQNHKCOSBTEY-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.48
Rot. Bonds6

About 3-[3-(methylaminomethyl)phenoxy]pentanenitrile

3-[3-(methylaminomethyl)phenoxy]pentanenitrile (PubChem CID 106485978) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[3-(methylaminomethyl)phenoxy]pentanenitrile.

Molecular Properties

Compound Name3-[3-(methylaminomethyl)phenoxy]pentanenitrile
PubChem CID106485978
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-[3-(methylaminomethyl)phenoxy]pentanenitrile
SMILESCCC(CC#N)Oc1cccc(CNC)c1
InChIInChI=1S/C13H18N2O/c1-3-12(7-8-14)16-13-6-4-5-11(9-13)10-15-2/h4-6,9,12,15H,3,7,10H2,1-2H3
InChIKeyFMSQNHKCOSBTEY-UHFFFAOYSA-N
XLogP2.48
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1,3-difluoropropan-2-yloxy)phenyl]-N-methylmethanamine
CID 142399643
3-(4-methoxyphenoxy)pentanenitrile
CID 43367830
1,3-di(pentan-3-yloxy)benzene
CID 91386050
ethane;1-(3-methoxyphenyl)-N-methylmethanamine
CID 142908093
3-[(3-propoxyphenyl)methylamino]pentanenitrile
CID 62646062
N-methyl-N-[2-[3-(methylaminomethyl)phenoxy]ethyl]butan-2-amine
CID 55074867
3-[3-(aminomethyl)phenoxy]butanenitrile
CID 106485040
3-(1,3-benzodioxol-5-yloxy)pentanenitrile
CID 43368057
2-[3-(methylaminomethyl)phenoxy]-N-pentan-2-ylpropanamide
CID 43278238
1-[3-(2,2-difluoroethoxy)phenyl]-N-methylmethanamine
CID 60922910
N-methyl-1-(3-prop-2-ynoxyphenyl)methanamine
CID 60883159
N-[(3-butan-2-yloxyphenyl)methyl]ethanamine
CID 43278347

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylaminomethyl)phenoxy]pentanenitrile?
The IUPAC name of 3-[3-(methylaminomethyl)phenoxy]pentanenitrile (CID 106485978) is 3-[3-(methylaminomethyl)phenoxy]pentanenitrile.
What is the SMILES notation for 3-[3-(methylaminomethyl)phenoxy]pentanenitrile?
The canonical SMILES for 3-[3-(methylaminomethyl)phenoxy]pentanenitrile is CCC(CC#N)Oc1cccc(CNC)c1.
What is the InChIKey of 3-[3-(methylaminomethyl)phenoxy]pentanenitrile?
The InChIKey is FMSQNHKCOSBTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-3-12(7-8-14)16-13-6-4-5-11(9-13)10-15-2/h4-6,9,12,15H,3,7,10H2,1-2H3.
What are the key properties of 3-[3-(methylaminomethyl)phenoxy]pentanenitrile?
3-[3-(methylaminomethyl)phenoxy]pentanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylaminomethyl)phenoxy]pentanenitrile is sourced from PubChem (CID 106485978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).