5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile

C14H20N2O — CID 54965992

IUPAC5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile
SMILESCNC(C)c1cccc(OCCCCC#N)c1
InChIInChI=1S/C14H20N2O/c1-12(16-2)13-7-6-8-14(11-13)17-10-5-3-4-9-15/h6-8,11-12,16H,3-5,10H2,1-2H3
InChIKeyLDIUGRJPCXKKIX-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.04
Rot. Bonds7

About 5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile

5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile (PubChem CID 54965992) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile
PubChem CID54965992
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile
SMILESCNC(C)c1cccc(OCCCCC#N)c1
InChIInChI=1S/C14H20N2O/c1-12(16-2)13-7-6-8-14(11-13)17-10-5-3-4-9-15/h6-8,11-12,16H,3-5,10H2,1-2H3
InChIKeyLDIUGRJPCXKKIX-UHFFFAOYSA-N
XLogP3.04
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[3-(3-phenoxypropoxy)phenyl]ethanamine
CID 62936434
N-methyl-1-(3-propoxyphenyl)ethanamine
CID 43279892
1-[3-(3-ethoxypropoxy)phenyl]-N-methylethanamine
CID 65176672
4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile
CID 60880983
1-[3-[3-(2-methoxyethoxy)propoxy]phenyl]-N-methylethanamine
CID 103402998
3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile
CID 55255938
4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile
CID 119109131
2-methyl-4-[3-[1-(methylamino)ethyl]phenoxy]butan-2-ol
CID 79360997
2-[3-[(1S)-1-(methylamino)ethyl]phenyl]acetonitrile
CID 130742207
N-methyl-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 60883623
1-[3-(3-ethoxyphenoxy)phenyl]-N-methylethanamine
CID 79167201
4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373125

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile?
The IUPAC name of 5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile (CID 54965992) is 5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile.
What is the SMILES notation for 5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile?
The canonical SMILES for 5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile is CNC(C)c1cccc(OCCCCC#N)c1.
What is the InChIKey of 5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile?
The InChIKey is LDIUGRJPCXKKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-12(16-2)13-7-6-8-14(11-13)17-10-5-3-4-9-15/h6-8,11-12,16H,3-5,10H2,1-2H3.
What are the key properties of 5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile?
5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile has a molecular weight of 232.33 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile is sourced from PubChem (CID 54965992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).