4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile

C17H16N2O — CID 81299788

IUPAC4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile
SMILESCOc1ccc(C#N)c(NC2CC2c2ccccc2)c1
InChIInChI=1S/C17H16N2O/c1-20-14-8-7-13(11-18)16(9-14)19-17-10-15(17)12-5-3-2-4-6-12/h2-9,15,17,19H,10H2,1H3
InChIKeySCFMZQGPGVWXPC-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.53
Rot. Bonds4

About 4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile

4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile (PubChem CID 81299788) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile
PubChem CID81299788
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile
SMILESCOc1ccc(C#N)c(NC2CC2c2ccccc2)c1
InChIInChI=1S/C17H16N2O/c1-20-14-8-7-13(11-18)16(9-14)19-17-10-15(17)12-5-3-2-4-6-12/h2-9,15,17,19H,10H2,1H3
InChIKeySCFMZQGPGVWXPC-UHFFFAOYSA-N
XLogP3.53
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile?
The IUPAC name of 4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile (CID 81299788) is 4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile.
What is the SMILES notation for 4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile?
The canonical SMILES for 4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile is COc1ccc(C#N)c(NC2CC2c2ccccc2)c1.
What is the InChIKey of 4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile?
The InChIKey is SCFMZQGPGVWXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-20-14-8-7-13(11-18)16(9-14)19-17-10-15(17)12-5-3-2-4-6-12/h2-9,15,17,19H,10H2,1H3.
What are the key properties of 4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile?
4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile is sourced from PubChem (CID 81299788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).