3-amino-4-phenyl-2-phenylmethoxybenzonitrile

C20H16N2O — CID 91072993

IUPAC3-amino-4-phenyl-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(-c2ccccc2)c(N)c1OCc1ccccc1
InChIInChI=1S/C20H16N2O/c21-13-17-11-12-18(16-9-5-2-6-10-16)19(22)20(17)23-14-15-7-3-1-4-8-15/h1-12H,14,22H2
InChIKeyLFXVODYQZYLUBT-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.39
Rot. Bonds4

About 3-amino-4-phenyl-2-phenylmethoxybenzonitrile

3-amino-4-phenyl-2-phenylmethoxybenzonitrile (PubChem CID 91072993) has the molecular formula C20H16N2O and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-amino-4-phenyl-2-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name3-amino-4-phenyl-2-phenylmethoxybenzonitrile
PubChem CID91072993
Molecular FormulaC20H16N2O
Molecular Weight300.36 g/mol
Exact Mass300.13
IUPAC Name3-amino-4-phenyl-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(-c2ccccc2)c(N)c1OCc1ccccc1
InChIInChI=1S/C20H16N2O/c21-13-17-11-12-18(16-9-5-2-6-10-16)19(22)20(17)23-14-15-7-3-1-4-8-15/h1-12H,14,22H2
InChIKeyLFXVODYQZYLUBT-UHFFFAOYSA-N
XLogP4.39
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-phenyl-2-phenylmethoxybenzonitrile?
The IUPAC name of 3-amino-4-phenyl-2-phenylmethoxybenzonitrile (CID 91072993) is 3-amino-4-phenyl-2-phenylmethoxybenzonitrile.
What is the SMILES notation for 3-amino-4-phenyl-2-phenylmethoxybenzonitrile?
The canonical SMILES for 3-amino-4-phenyl-2-phenylmethoxybenzonitrile is N#Cc1ccc(-c2ccccc2)c(N)c1OCc1ccccc1.
What is the InChIKey of 3-amino-4-phenyl-2-phenylmethoxybenzonitrile?
The InChIKey is LFXVODYQZYLUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O/c21-13-17-11-12-18(16-9-5-2-6-10-16)19(22)20(17)23-14-15-7-3-1-4-8-15/h1-12H,14,22H2.
What are the key properties of 3-amino-4-phenyl-2-phenylmethoxybenzonitrile?
3-amino-4-phenyl-2-phenylmethoxybenzonitrile has a molecular weight of 300.36 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-phenyl-2-phenylmethoxybenzonitrile is sourced from PubChem (CID 91072993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).