3-[(3-phenoxyphenyl)methylamino]propanenitrile

C16H16N2O — CID 28728151

IUPAC3-[(3-phenoxyphenyl)methylamino]propanenitrile
SMILESN#CCCNCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C16H16N2O/c17-10-5-11-18-13-14-6-4-9-16(12-14)19-15-7-2-1-3-8-15/h1-4,6-9,12,18H,5,11,13H2
InChIKeyLXCNYHJPBALXCB-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.48
Rot. Bonds6

About 3-[(3-phenoxyphenyl)methylamino]propanenitrile

3-[(3-phenoxyphenyl)methylamino]propanenitrile (PubChem CID 28728151) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[(3-phenoxyphenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(3-phenoxyphenyl)methylamino]propanenitrile
PubChem CID28728151
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name3-[(3-phenoxyphenyl)methylamino]propanenitrile
SMILESN#CCCNCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C16H16N2O/c17-10-5-11-18-13-14-6-4-9-16(12-14)19-15-7-2-1-3-8-15/h1-4,6-9,12,18H,5,11,13H2
InChIKeyLXCNYHJPBALXCB-UHFFFAOYSA-N
XLogP3.48
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.48
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-[(4-phenoxyphenyl)methylamino]propanenitrile
CID 115230861
3-[(3-ethoxyphenyl)methylamino]propanenitrile
CID 60872565
2-phenoxy-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 70077436
4-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 60782758
5-[(3-methoxyphenyl)methylamino]pentanenitrile
CID 60690756
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
N-[(3-phenoxyphenyl)methyl]-2-pyridin-2-ylethanamine
CID 21071539
2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 115627050
3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanenitrile
CID 23082906
3-[(2-phenoxyethylamino)methyl]benzonitrile
CID 54940215
1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 61000596
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200

Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenoxyphenyl)methylamino]propanenitrile?
The IUPAC name of 3-[(3-phenoxyphenyl)methylamino]propanenitrile (CID 28728151) is 3-[(3-phenoxyphenyl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(3-phenoxyphenyl)methylamino]propanenitrile?
The canonical SMILES for 3-[(3-phenoxyphenyl)methylamino]propanenitrile is N#CCCNCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-[(3-phenoxyphenyl)methylamino]propanenitrile?
The InChIKey is LXCNYHJPBALXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c17-10-5-11-18-13-14-6-4-9-16(12-14)19-15-7-2-1-3-8-15/h1-4,6-9,12,18H,5,11,13H2.
What are the key properties of 3-[(3-phenoxyphenyl)methylamino]propanenitrile?
3-[(3-phenoxyphenyl)methylamino]propanenitrile has a molecular weight of 252.32 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenoxyphenyl)methylamino]propanenitrile is sourced from PubChem (CID 28728151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).