4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile

C16H16N2O — CID 116996793

IUPAC4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile
SMILESCC(CN)c1ccc(Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H16N2O/c1-12(10-17)14-4-8-16(9-5-14)19-15-6-2-13(11-18)3-7-15/h2-9,12H,10,17H2,1H3
InChIKeyVOADIWIHIJBQPG-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.41
Rot. Bonds4

About 4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile

4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile (PubChem CID 116996793) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile
PubChem CID116996793
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile
SMILESCC(CN)c1ccc(Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H16N2O/c1-12(10-17)14-4-8-16(9-5-14)19-15-6-2-13(11-18)3-7-15/h2-9,12H,10,17H2,1H3
InChIKeyVOADIWIHIJBQPG-UHFFFAOYSA-N
XLogP3.41
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R)-1-aminopropan-2-yl]benzonitrile
CID 139426388
2-(4-phenoxyphenyl)propan-1-amine
CID 16736129
4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile
CID 71129166
2-[4-(1-aminopropan-2-yl)phenoxy]ethanol
CID 117285604
4-(1-aminoethyl)benzonitrile
CID 11544790
4-(4-propylphenoxy)benzonitrile
CID 20986267
4-[4-(methylamino)phenoxy]benzonitrile
CID 15622757
2-[4-[(4-ethylphenoxy)methyl]phenyl]propan-1-amine
CID 105350533
4-(2-amino-1-phenylethoxy)benzonitrile
CID 55017587
2-[4-[(4-ethoxyphenoxy)methyl]phenyl]propan-1-amine
CID 105350465
[4-(4-butan-2-ylphenoxy)phenyl]methanamine
CID 107663619
4-[4-(4-aminobutan-2-yl)phenoxy]aniline
CID 116996697

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile?
The IUPAC name of 4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile (CID 116996793) is 4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile?
The canonical SMILES for 4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile is CC(CN)c1ccc(Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile?
The InChIKey is VOADIWIHIJBQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-12(10-17)14-4-8-16(9-5-14)19-15-6-2-13(11-18)3-7-15/h2-9,12H,10,17H2,1H3.
What are the key properties of 4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile?
4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminopropan-2-yl)phenoxy]benzonitrile is sourced from PubChem (CID 116996793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).