2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile

C18H28N2O — CID 115566869

IUPAC2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile
SMILESCCCCCCCCNC(C)c1ccc(OCC#N)cc1
InChIInChI=1S/C18H28N2O/c1-3-4-5-6-7-8-14-20-16(2)17-9-11-18(12-10-17)21-15-13-19/h9-12,16,20H,3-8,14-15H2,1-2H3
InChIKeyJZBYOIRKDODBRE-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.60
Rot. Bonds11

About 2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile

2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile (PubChem CID 115566869) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile
PubChem CID115566869
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile
SMILESCCCCCCCCNC(C)c1ccc(OCC#N)cc1
InChIInChI=1S/C18H28N2O/c1-3-4-5-6-7-8-14-20-16(2)17-9-11-18(12-10-17)21-15-13-19/h9-12,16,20H,3-8,14-15H2,1-2H3
InChIKeyJZBYOIRKDODBRE-UHFFFAOYSA-N
XLogP4.60
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.60
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

2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
CID 55021387
2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile
CID 113350674
4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid
CID 60782816
2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile
CID 103913730
N-[1-(4-propan-2-yloxyphenyl)ethyl]pentan-1-amine
CID 43102192
N-[1-(4-methylphenyl)ethyl]nonan-1-amine
CID 63491901
N-[1-(4-methylphenyl)ethyl]octan-1-amine
CID 5158361
5-methoxy-N-[1-(4-propoxyphenyl)ethyl]pentan-1-amine
CID 103779924
N-ethyl-1-(4-hexoxyphenyl)ethanamine
CID 43279274
2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile
CID 103921936
2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81395331
N-[1-(4-iodophenyl)ethyl]hexan-1-amine
CID 43769665

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile (CID 115566869) is 2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile is CCCCCCCCNC(C)c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile?
The InChIKey is JZBYOIRKDODBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-3-4-5-6-7-8-14-20-16(2)17-9-11-18(12-10-17)21-15-13-19/h9-12,16,20H,3-8,14-15H2,1-2H3.
What are the key properties of 2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile?
2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile has a molecular weight of 288.44 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 115566869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).