5-[4-(1-aminopropyl)phenoxy]pentanenitrile

C14H20N2O — CID 54966257

IUPAC5-[4-(1-aminopropyl)phenoxy]pentanenitrile
SMILESCCC(N)c1ccc(OCCCCC#N)cc1
InChIInChI=1S/C14H20N2O/c1-2-14(16)12-6-8-13(9-7-12)17-11-5-3-4-10-15/h6-9,14H,2-5,11,16H2,1H3
InChIKeyBWOYYSZCZVHCFM-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.17
Rot. Bonds7

About 5-[4-(1-aminopropyl)phenoxy]pentanenitrile

5-[4-(1-aminopropyl)phenoxy]pentanenitrile (PubChem CID 54966257) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 5-[4-(1-aminopropyl)phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[4-(1-aminopropyl)phenoxy]pentanenitrile
PubChem CID54966257
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name5-[4-(1-aminopropyl)phenoxy]pentanenitrile
SMILESCCC(N)c1ccc(OCCCCC#N)cc1
InChIInChI=1S/C14H20N2O/c1-2-14(16)12-6-8-13(9-7-12)17-11-5-3-4-10-15/h6-9,14H,2-5,11,16H2,1H3
InChIKeyBWOYYSZCZVHCFM-UHFFFAOYSA-N
XLogP3.17
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[4-(1-aminopropyl)phenoxy]pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile
CID 63367725
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099
5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile
CID 78933493
1-(4-propoxyphenyl)propan-1-amine
CID 16783118
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
1-[4-(3-ethoxypropoxy)phenyl]propan-1-amine
CID 65175902
(1R)-1-(4-pent-3-ynoxyphenyl)propan-1-amine
CID 104805218
4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65246951
1-[4-(2-ethoxyethoxy)phenyl]propan-1-amine
CID 43457024
4-amino-4-(4-ethoxyphenyl)butanenitrile
CID 116939991
1-(4-hept-6-enoxyphenyl)propan-1-amine
CID 107006008
(1R)-1-[4-(2-propoxyethoxy)phenyl]propan-1-amine
CID 106450348

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-aminopropyl)phenoxy]pentanenitrile?
The IUPAC name of 5-[4-(1-aminopropyl)phenoxy]pentanenitrile (CID 54966257) is 5-[4-(1-aminopropyl)phenoxy]pentanenitrile.
What is the SMILES notation for 5-[4-(1-aminopropyl)phenoxy]pentanenitrile?
The canonical SMILES for 5-[4-(1-aminopropyl)phenoxy]pentanenitrile is CCC(N)c1ccc(OCCCCC#N)cc1.
What is the InChIKey of 5-[4-(1-aminopropyl)phenoxy]pentanenitrile?
The InChIKey is BWOYYSZCZVHCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-2-14(16)12-6-8-13(9-7-12)17-11-5-3-4-10-15/h6-9,14H,2-5,11,16H2,1H3.
What are the key properties of 5-[4-(1-aminopropyl)phenoxy]pentanenitrile?
5-[4-(1-aminopropyl)phenoxy]pentanenitrile has a molecular weight of 232.33 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-aminopropyl)phenoxy]pentanenitrile is sourced from PubChem (CID 54966257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).