4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile

C13H18N2O — CID 60880983

IUPAC4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile
SMILESCNC(C)c1ccc(OCCCC#N)cc1
InChIInChI=1S/C13H18N2O/c1-11(15-2)12-5-7-13(8-6-12)16-10-4-3-9-14/h5-8,11,15H,3-4,10H2,1-2H3
InChIKeyZYAFSQHJAWWAMG-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.65
Rot. Bonds6

About 4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile

4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile (PubChem CID 60880983) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile
PubChem CID60880983
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile
SMILESCNC(C)c1ccc(OCCCC#N)cc1
InChIInChI=1S/C13H18N2O/c1-11(15-2)12-5-7-13(8-6-12)16-10-4-3-9-14/h5-8,11,15H,3-4,10H2,1-2H3
InChIKeyZYAFSQHJAWWAMG-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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

3-[4-[1-(methylamino)ethyl]phenoxy]propan-1-ol
CID 43285961
N-methyl-1-[4-(2-phenoxyethoxy)phenyl]ethanamine
CID 43285217
5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile
CID 54965992
4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile
CID 63367725
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
1-[4-(3-methoxy-3-methylbutoxy)phenyl]-N-methylethanamine
CID 103032686
1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one
CID 126671533
N,N-dimethyl-3-[4-[1-(methylamino)ethyl]phenoxy]propanamide
CID 54879263
3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile
CID 43207709
5-[4-(1-aminopropyl)phenoxy]pentanenitrile
CID 54966257
5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile
CID 78933493
4-(4-hexoxyphenyl)pentanenitrile
CID 83932713

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile?
The IUPAC name of 4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile (CID 60880983) is 4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile is CNC(C)c1ccc(OCCCC#N)cc1.
What is the InChIKey of 4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile?
The InChIKey is ZYAFSQHJAWWAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11(15-2)12-5-7-13(8-6-12)16-10-4-3-9-14/h5-8,11,15H,3-4,10H2,1-2H3.
What are the key properties of 4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile?
4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile is sourced from PubChem (CID 60880983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).