5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile

C14H20N2O2 — CID 54966259

IUPAC5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile
SMILESCOc1cc(C(C)N)ccc1OCCCCC#N
InChIInChI=1S/C14H20N2O2/c1-11(16)12-6-7-13(14(10-12)17-2)18-9-5-3-4-8-15/h6-7,10-11H,3-5,9,16H2,1-2H3
InChIKeyBRXSBSBENVBAKU-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.79
Rot. Bonds7

About 5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile

5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile (PubChem CID 54966259) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile
PubChem CID54966259
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile
SMILESCOc1cc(C(C)N)ccc1OCCCCC#N
InChIInChI=1S/C14H20N2O2/c1-11(16)12-6-7-13(14(10-12)17-2)18-9-5-3-4-8-15/h6-7,10-11H,3-5,9,16H2,1-2H3
InChIKeyBRXSBSBENVBAKU-UHFFFAOYSA-N
XLogP2.79
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.79
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

(1R)-1-(3-methoxy-4-pent-4-ynoxyphenyl)ethanamine
CID 113374141
1-(3-methoxy-4-nonoxyphenyl)ethanamine
CID 43129036
4-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile
CID 55189697
4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile
CID 43503833
(1R)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]ethanamine
CID 80699992
1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethanamine
CID 16788840
(1R)-1-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 103939561
(1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
CID 78936711
(1S)-1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]ethanamine
CID 78932669
1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]ethanamine
CID 50896740
(1S)-1-[3-methoxy-4-(2-pyridin-4-ylethoxy)phenyl]ethanamine
CID 78936400
2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 63366594

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile?
The IUPAC name of 5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile (CID 54966259) is 5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile.
What is the SMILES notation for 5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile?
The canonical SMILES for 5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile is COc1cc(C(C)N)ccc1OCCCCC#N.
What is the InChIKey of 5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile?
The InChIKey is BRXSBSBENVBAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11(16)12-6-7-13(14(10-12)17-2)18-9-5-3-4-8-15/h6-7,10-11H,3-5,9,16H2,1-2H3.
What are the key properties of 5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile?
5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile has a molecular weight of 248.33 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile is sourced from PubChem (CID 54966259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).