3-(2-amino-3-phenylpropoxy)benzonitrile

C16H16N2O — CID 131879625

IUPAC3-(2-amino-3-phenylpropoxy)benzonitrile
SMILESN#Cc1cccc(OCC(N)Cc2ccccc2)c1
InChIInChI=1S/C16H16N2O/c17-11-14-7-4-8-16(10-14)19-12-15(18)9-13-5-2-1-3-6-13/h1-8,10,15H,9,12,18H2
InChIKeyYHZTWHHYJGHPBX-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.51
Rot. Bonds5

About 3-(2-amino-3-phenylpropoxy)benzonitrile

3-(2-amino-3-phenylpropoxy)benzonitrile (PubChem CID 131879625) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-(2-amino-3-phenylpropoxy)benzonitrile.

Molecular Properties

Compound Name3-(2-amino-3-phenylpropoxy)benzonitrile
PubChem CID131879625
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name3-(2-amino-3-phenylpropoxy)benzonitrile
SMILESN#Cc1cccc(OCC(N)Cc2ccccc2)c1
InChIInChI=1S/C16H16N2O/c17-11-14-7-4-8-16(10-14)19-12-15(18)9-13-5-2-1-3-6-13/h1-8,10,15H,9,12,18H2
InChIKeyYHZTWHHYJGHPBX-UHFFFAOYSA-N
XLogP2.51
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
1-(3-chlorophenyl)-3-phenoxypropan-2-amine
CID 55103537
1-(4-methylphenoxy)-3-phenylpropan-2-amine
CID 117241547
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-[(1R)-1-amino-2-phenylethyl]benzonitrile
CID 118518493
3-(3-cyanophenoxy)-2-methylpropanamide
CID 43312194
3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile
CID 62268306
N-benzyl-2-(3-cyanophenoxy)acetamide
CID 2591402
3-(3-phenylprop-2-ynoxy)benzonitrile
CID 62341053
3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile
CID 103368272
3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile
CID 63901285
3-(3-benzylsulfanylpropoxy)benzonitrile
CID 43289934

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-phenylpropoxy)benzonitrile?
The IUPAC name of 3-(2-amino-3-phenylpropoxy)benzonitrile (CID 131879625) is 3-(2-amino-3-phenylpropoxy)benzonitrile.
What is the SMILES notation for 3-(2-amino-3-phenylpropoxy)benzonitrile?
The canonical SMILES for 3-(2-amino-3-phenylpropoxy)benzonitrile is N#Cc1cccc(OCC(N)Cc2ccccc2)c1.
What is the InChIKey of 3-(2-amino-3-phenylpropoxy)benzonitrile?
The InChIKey is YHZTWHHYJGHPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c17-11-14-7-4-8-16(10-14)19-12-15(18)9-13-5-2-1-3-6-13/h1-8,10,15H,9,12,18H2.
What are the key properties of 3-(2-amino-3-phenylpropoxy)benzonitrile?
3-(2-amino-3-phenylpropoxy)benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-phenylpropoxy)benzonitrile is sourced from PubChem (CID 131879625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).