4-[3-(benzylamino)propoxy]butanenitrile

C14H20N2O — CID 114782907

IUPAC4-[3-(benzylamino)propoxy]butanenitrile
SMILESN#CCCCOCCCNCc1ccccc1
InChIInChI=1S/C14H20N2O/c15-9-4-5-11-17-12-6-10-16-13-14-7-2-1-3-8-14/h1-3,7-8,16H,4-6,10-13H2
InChIKeyKUCLEPLPHBVAHB-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.49
Rot. Bonds9

About 4-[3-(benzylamino)propoxy]butanenitrile

4-[3-(benzylamino)propoxy]butanenitrile (PubChem CID 114782907) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 4-[3-(benzylamino)propoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-(benzylamino)propoxy]butanenitrile
PubChem CID114782907
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name4-[3-(benzylamino)propoxy]butanenitrile
SMILESN#CCCCOCCCNCc1ccccc1
InChIInChI=1S/C14H20N2O/c15-9-4-5-11-17-12-6-10-16-13-14-7-2-1-3-8-14/h1-3,7-8,16H,4-6,10-13H2
InChIKeyKUCLEPLPHBVAHB-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

N-benzyl-3-(2,2-difluoroethoxy)propan-1-amine
CID 114782953
3-(4-phenylmethoxybutylamino)propanenitrile
CID 130774544
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
3-[3-(benzylamino)propoxymethyl]phenol
CID 114782855
N-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine
CID 114782832
4-(3-phenoxypropylamino)butanenitrile
CID 60696999
methyl 3-[3-(benzylamino)propoxy]propanoate
CID 106940927
5-(3-phenoxypropylamino)pentanenitrile
CID 60697093
N-benzyl-2-[2-(2-butoxyethoxy)ethoxy]ethanamine
CID 104561301
4-[3-(benzylamino)propoxy]-N-methylbutanamide
CID 114782847
3-(3-phenylmethoxypropoxy)propanenitrile
CID 170395256

Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzylamino)propoxy]butanenitrile?
The IUPAC name of 4-[3-(benzylamino)propoxy]butanenitrile (CID 114782907) is 4-[3-(benzylamino)propoxy]butanenitrile.
What is the SMILES notation for 4-[3-(benzylamino)propoxy]butanenitrile?
The canonical SMILES for 4-[3-(benzylamino)propoxy]butanenitrile is N#CCCCOCCCNCc1ccccc1.
What is the InChIKey of 4-[3-(benzylamino)propoxy]butanenitrile?
The InChIKey is KUCLEPLPHBVAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c15-9-4-5-11-17-12-6-10-16-13-14-7-2-1-3-8-14/h1-3,7-8,16H,4-6,10-13H2.
What are the key properties of 4-[3-(benzylamino)propoxy]butanenitrile?
4-[3-(benzylamino)propoxy]butanenitrile 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 4-[3-(benzylamino)propoxy]butanenitrile is sourced from PubChem (CID 114782907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).