3-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]benzonitrile

C19H20N2O — CID 56810829

IUPAC3-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]benzonitrile
SMILESCOc1ccc(C(NCc2cccc(C#N)c2)C2CC2)cc1
InChIInChI=1S/C19H20N2O/c1-22-18-9-7-17(8-10-18)19(16-5-6-16)21-13-15-4-2-3-14(11-15)12-20/h2-4,7-11,16,19,21H,5-6,13H2,1H3
InChIKeySSVMAENJCFIKSO-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.81
Rot. Bonds6

About 3-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]benzonitrile

3-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]benzonitrile (PubChem CID 56810829) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]benzonitrile
PubChem CID56810829
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name3-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]benzonitrile
SMILESCOc1ccc(C(NCc2cccc(C#N)c2)C2CC2)cc1
InChIInChI=1S/C19H20N2O/c1-22-18-9-7-17(8-10-18)19(16-5-6-16)21-13-15-4-2-3-14(11-15)12-20/h2-4,7-11,16,19,21H,5-6,13H2,1H3
InChIKeySSVMAENJCFIKSO-UHFFFAOYSA-N
XLogP3.81
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]benzonitrile (CID 56810829) is 3-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]benzonitrile is COc1ccc(C(NCc2cccc(C#N)c2)C2CC2)cc1.
What is the InChIKey of 3-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]benzonitrile?
The InChIKey is SSVMAENJCFIKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-22-18-9-7-17(8-10-18)19(16-5-6-16)21-13-15-4-2-3-14(11-15)12-20/h2-4,7-11,16,19,21H,5-6,13H2,1H3.
What are the key properties of 3-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]benzonitrile?
3-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]benzonitrile has a molecular weight of 292.38 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[cyclopropyl-(4-methoxyphenyl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 56810829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).