3-[(4-phenoxyphenyl)methylamino]propanenitrile

C16H16N2O — CID 115230861

IUPAC3-[(4-phenoxyphenyl)methylamino]propanenitrile
SMILESN#CCCNCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H16N2O/c17-11-4-12-18-13-14-7-9-16(10-8-14)19-15-5-2-1-3-6-15/h1-3,5-10,18H,4,12-13H2
InChIKeyDJDYIPICUYBRBG-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.48
Rot. Bonds6

About 3-[(4-phenoxyphenyl)methylamino]propanenitrile

3-[(4-phenoxyphenyl)methylamino]propanenitrile (PubChem CID 115230861) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[(4-phenoxyphenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-phenoxyphenyl)methylamino]propanenitrile
PubChem CID115230861
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name3-[(4-phenoxyphenyl)methylamino]propanenitrile
SMILESN#CCCNCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H16N2O/c17-11-4-12-18-13-14-7-9-16(10-8-14)19-15-5-2-1-3-6-15/h1-3,5-10,18H,4,12-13H2
InChIKeyDJDYIPICUYBRBG-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-[(3-phenoxyphenyl)methylamino]propanenitrile
CID 28728151
3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
CID 43221535
N-[(4-phenoxyphenyl)methyl]pentan-1-amine
CID 10754466
2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine
CID 19048210
3-[(4-formylphenyl)methylamino]propanenitrile
CID 86109958
4-[3-(benzylamino)propoxy]butanenitrile
CID 114782907
3-[(3-ethoxyphenyl)methylamino]propanenitrile
CID 60872565
N'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine
CID 154146125
N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane
CID 142139819
methyl 4-[(2-cyanoethylamino)methyl]benzoate
CID 28728386
4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 60878188
(3R)-3-hydroxy-4-(4-phenoxyphenyl)butanenitrile
CID 125466058

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenoxyphenyl)methylamino]propanenitrile?
The IUPAC name of 3-[(4-phenoxyphenyl)methylamino]propanenitrile (CID 115230861) is 3-[(4-phenoxyphenyl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(4-phenoxyphenyl)methylamino]propanenitrile?
The canonical SMILES for 3-[(4-phenoxyphenyl)methylamino]propanenitrile is N#CCCNCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[(4-phenoxyphenyl)methylamino]propanenitrile?
The InChIKey is DJDYIPICUYBRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c17-11-4-12-18-13-14-7-9-16(10-8-14)19-15-5-2-1-3-6-15/h1-3,5-10,18H,4,12-13H2.
What are the key properties of 3-[(4-phenoxyphenyl)methylamino]propanenitrile?
3-[(4-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-[(4-phenoxyphenyl)methylamino]propanenitrile is sourced from PubChem (CID 115230861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).