2-[3-(5-aminopentylamino)phenoxy]acetonitrile

C13H19N3O — CID 59231148

IUPAC2-[3-(5-aminopentylamino)phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCCCCCN)c1
InChIInChI=1S/C13H19N3O/c14-7-2-1-3-9-16-12-5-4-6-13(11-12)17-10-8-15/h4-6,11,16H,1-3,7,9-10,14H2
InChIKeyJEVJSUODMCTNOM-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.13
Rot. Bonds8

About 2-[3-(5-aminopentylamino)phenoxy]acetonitrile

2-[3-(5-aminopentylamino)phenoxy]acetonitrile (PubChem CID 59231148) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[3-(5-aminopentylamino)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-(5-aminopentylamino)phenoxy]acetonitrile
PubChem CID59231148
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-[3-(5-aminopentylamino)phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCCCCCN)c1
InChIInChI=1S/C13H19N3O/c14-7-2-1-3-9-16-12-5-4-6-13(11-12)17-10-8-15/h4-6,11,16H,1-3,7,9-10,14H2
InChIKeyJEVJSUODMCTNOM-UHFFFAOYSA-N
XLogP2.13
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-[3-(cyanomethoxy)phenyl]heptanamide
CID 43708790
3-(4-aminobutylamino)benzonitrile
CID 94253346
2-[3-[(2,5-difluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721091
tert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate
CID 115997337
3-[3-(3-aminopropylamino)phenoxy]propan-1-ol
CID 117097601
2-[3-[(5-fluoro-2-methylphenyl)methylamino]phenoxy]acetonitrile
CID 103960910
2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile
CID 43786086
2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721105
[3-(cyanomethoxy)phenyl]urea
CID 43369607
2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile
CID 43721151
3-butoxy-N-octylaniline
CID 54800685
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
CID 43784672

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-aminopentylamino)phenoxy]acetonitrile?
The IUPAC name of 2-[3-(5-aminopentylamino)phenoxy]acetonitrile (CID 59231148) is 2-[3-(5-aminopentylamino)phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-(5-aminopentylamino)phenoxy]acetonitrile?
The canonical SMILES for 2-[3-(5-aminopentylamino)phenoxy]acetonitrile is N#CCOc1cccc(NCCCCCN)c1.
What is the InChIKey of 2-[3-(5-aminopentylamino)phenoxy]acetonitrile?
The InChIKey is JEVJSUODMCTNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c14-7-2-1-3-9-16-12-5-4-6-13(11-12)17-10-8-15/h4-6,11,16H,1-3,7,9-10,14H2.
What are the key properties of 2-[3-(5-aminopentylamino)phenoxy]acetonitrile?
2-[3-(5-aminopentylamino)phenoxy]acetonitrile has a molecular weight of 233.31 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-aminopentylamino)phenoxy]acetonitrile is sourced from PubChem (CID 59231148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).