3-(4-phenylmethoxybutylamino)propanenitrile

C14H20N2O — CID 130774544

IUPAC3-(4-phenylmethoxybutylamino)propanenitrile
SMILESN#CCCNCCCCOCc1ccccc1
InChIInChI=1S/C14H20N2O/c15-9-6-11-16-10-4-5-12-17-13-14-7-2-1-3-8-14/h1-3,7-8,16H,4-6,10-13H2
InChIKeyRRUQEGCHKAFJHI-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.49
Rot. Bonds9

About 3-(4-phenylmethoxybutylamino)propanenitrile

3-(4-phenylmethoxybutylamino)propanenitrile (PubChem CID 130774544) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-(4-phenylmethoxybutylamino)propanenitrile.

Molecular Properties

Compound Name3-(4-phenylmethoxybutylamino)propanenitrile
PubChem CID130774544
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-(4-phenylmethoxybutylamino)propanenitrile
SMILESN#CCCNCCCCOCc1ccccc1
InChIInChI=1S/C14H20N2O/c15-9-6-11-16-10-4-5-12-17-13-14-7-2-1-3-8-14/h1-3,7-8,16H,4-6,10-13H2
InChIKeyRRUQEGCHKAFJHI-UHFFFAOYSA-N
XLogP2.49
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.49
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

3-(3-phenylmethoxypropoxy)propanenitrile
CID 170395256
4-ethoxy-N-(2-phenylmethoxyethyl)butan-1-amine
CID 62564980
4-[3-(benzylamino)propoxy]butanenitrile
CID 114782907
4-phenylmethoxybutylhydrazine
CID 59281408
3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine
CID 130537244
N'-(2-phenylmethoxyethyl)propane-1,3-diamine
CID 130536795
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
N-(4-phenylmethoxybutyl)cyclopropanamine
CID 62445391
5-(3-phenoxypropylamino)pentanenitrile
CID 60697093
N-(2-phenylmethoxyethyl)hex-5-en-1-amine
CID 130560876
tridec-12-ynoxymethylbenzene
CID 87241604
6-phenylmethoxyhexyl thiocyanate
CID 129069432

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylmethoxybutylamino)propanenitrile?
The IUPAC name of 3-(4-phenylmethoxybutylamino)propanenitrile (CID 130774544) is 3-(4-phenylmethoxybutylamino)propanenitrile.
What is the SMILES notation for 3-(4-phenylmethoxybutylamino)propanenitrile?
The canonical SMILES for 3-(4-phenylmethoxybutylamino)propanenitrile is N#CCCNCCCCOCc1ccccc1.
What is the InChIKey of 3-(4-phenylmethoxybutylamino)propanenitrile?
The InChIKey is RRUQEGCHKAFJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c15-9-6-11-16-10-4-5-12-17-13-14-7-2-1-3-8-14/h1-3,7-8,16H,4-6,10-13H2.
What are the key properties of 3-(4-phenylmethoxybutylamino)propanenitrile?
3-(4-phenylmethoxybutylamino)propanenitrile has a molecular weight of 232.33 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylmethoxybutylamino)propanenitrile is sourced from PubChem (CID 130774544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).