3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile

C11H14N2O — CID 55255938

IUPAC3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile
SMILESC[C@H](N)c1cccc(OCCC#N)c1
InChIInChI=1S/C11H14N2O/c1-9(13)10-4-2-5-11(8-10)14-7-3-6-12/h2,4-5,8-9H,3,7,13H2,1H3/t9-/m0/s1
InChIKeyQKTZGPXDWCSWQG-VIFPVBQESA-N
MW190.25 g/mol
LogP2.00
Rot. Bonds4

About 3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile

3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile (PubChem CID 55255938) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile.

Molecular Properties

Compound Name3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile
PubChem CID55255938
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile
SMILESC[C@H](N)c1cccc(OCCC#N)c1
InChIInChI=1S/C11H14N2O/c1-9(13)10-4-2-5-11(8-10)14-7-3-6-12/h2,4-5,8-9H,3,7,13H2,1H3/t9-/m0/s1
InChIKeyQKTZGPXDWCSWQG-VIFPVBQESA-N
XLogP2.00
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 52.00
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

(1S)-1-(3-pent-3-ynoxyphenyl)ethanamine
CID 104805207
(1S)-1-[3-(3-methylbutoxy)phenyl]ethanamine
CID 30071838
(1S)-1-[3-(2-fluoroethoxy)phenyl]ethanamine
CID 80698499
5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256729
1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104646853
(1R)-1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104647096
6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106708838
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
(1R)-1-[3-(2-propoxyethoxy)phenyl]ethanamine
CID 106450340
1-[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 112587902
(1R)-1-[3-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 78996560
5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile
CID 54965992

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile?
The IUPAC name of 3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile (CID 55255938) is 3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile.
What is the SMILES notation for 3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile?
The canonical SMILES for 3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile is C[C@H](N)c1cccc(OCCC#N)c1.
What is the InChIKey of 3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile?
The InChIKey is QKTZGPXDWCSWQG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O/c1-9(13)10-4-2-5-11(8-10)14-7-3-6-12/h2,4-5,8-9H,3,7,13H2,1H3/t9-/m0/s1.
What are the key properties of 3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile?
3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile has a molecular weight of 190.25 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile is sourced from PubChem (CID 55255938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).