2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile

C15H22N2O3 — CID 43770866

IUPAC2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile
SMILESCOCCOCCCNCc1cccc(OCC#N)c1
InChIInChI=1S/C15H22N2O3/c1-18-10-11-19-8-3-7-17-13-14-4-2-5-15(12-14)20-9-6-16/h2,4-5,12,17H,3,7-11,13H2,1H3
InChIKeyPKADCAZEFCIIIH-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.73
Rot. Bonds11

About 2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile

2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile (PubChem CID 43770866) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile
PubChem CID43770866
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile
SMILESCOCCOCCCNCc1cccc(OCC#N)c1
InChIInChI=1S/C15H22N2O3/c1-18-10-11-19-8-3-7-17-13-14-4-2-5-15(12-14)20-9-6-16/h2,4-5,12,17H,3,7-11,13H2,1H3
InChIKeyPKADCAZEFCIIIH-UHFFFAOYSA-N
XLogP1.73
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid
CID 54920383
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
N-[[3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 62455235
1-[3-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]phenyl]-N-methylmethanamine
CID 103406632
N-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]ethanamine
CID 104560645
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
1-[3-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]phenyl]-N-methylmethanamine
CID 103181050
N-(cyanomethyl)-2-[3-[(2-methoxyethylamino)methyl]phenoxy]acetamide
CID 63057420
N-[[3-(2-methoxyethoxy)phenyl]methyl]propan-1-amine
CID 39246100
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
3-[[3-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylpropanamide
CID 79386301

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile (CID 43770866) is 2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile is COCCOCCCNCc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile?
The InChIKey is PKADCAZEFCIIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-18-10-11-19-8-3-7-17-13-14-4-2-5-15(12-14)20-9-6-16/h2,4-5,12,17H,3,7-11,13H2,1H3.
What are the key properties of 2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile?
2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile has a molecular weight of 278.35 g/mol, XLogP of 1.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43770866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).