4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile

C21H26N2O2 — CID 119109131

IUPAC4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile
SMILESCCOc1cccc(C(C)NCc2cccc(OCCCC#N)c2)c1
InChIInChI=1S/C21H26N2O2/c1-3-24-21-11-7-9-19(15-21)17(2)23-16-18-8-6-10-20(14-18)25-13-5-4-12-22/h6-11,14-15,17,23H,3-5,13,16H2,1-2H3
InChIKeyGHBKKXYVYAUKLX-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.62
Rot. Bonds10

About 4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile

4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile (PubChem CID 119109131) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile
PubChem CID119109131
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile
SMILESCCOc1cccc(C(C)NCc2cccc(OCCCC#N)c2)c1
InChIInChI=1S/C21H26N2O2/c1-3-24-21-11-7-9-19(15-21)17(2)23-16-18-8-6-10-20(14-18)25-13-5-4-12-22/h6-11,14-15,17,23H,3-5,13,16H2,1-2H3
InChIKeyGHBKKXYVYAUKLX-UHFFFAOYSA-N
XLogP4.62
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-bromophenyl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 81382438
4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile
CID 119108888
4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide
CID 119109055
(1R)-N-[(3-ethoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81348754
2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81369031
2-[3-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81352016
2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81362047
5-[1-[(3-ethoxyphenyl)methylamino]ethyl]benzene-1,3-diol
CID 107706023
5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile
CID 54965992
1-(3-fluorophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60956086
3-[(3-ethoxyphenyl)methylamino]propanenitrile
CID 60872565
(1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 94809075

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile (CID 119109131) is 4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile is CCOc1cccc(C(C)NCc2cccc(OCCCC#N)c2)c1.
What is the InChIKey of 4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile?
The InChIKey is GHBKKXYVYAUKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-3-24-21-11-7-9-19(15-21)17(2)23-16-18-8-6-10-20(14-18)25-13-5-4-12-22/h6-11,14-15,17,23H,3-5,13,16H2,1-2H3.
What are the key properties of 4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile?
4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile has a molecular weight of 338.45 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119109131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).