3-[[2-[(2-hydroxyethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile

C31H31N3O2 — CID 162654962

IUPAC3-[[2-[(2-hydroxyethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile
SMILESCc1c(CNc2ccc(CNCCO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C31H31N3O2/c1-23-27(11-6-12-30(23)26-9-3-2-4-10-26)21-34-29-14-13-28(20-33-15-16-35)31(18-29)36-22-25-8-5-7-24(17-25)19-32/h2-14,17-18,33-35H,15-16,20-22H2,1H3
InChIKeyONXWXHSLFZSZBT-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.81
Rot. Bonds11

About 3-[[2-[(2-hydroxyethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile

3-[[2-[(2-hydroxyethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile (PubChem CID 162654962) has the molecular formula C31H31N3O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-[[2-[(2-hydroxyethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[(2-hydroxyethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile
PubChem CID162654962
Molecular FormulaC31H31N3O2
Molecular Weight477.61 g/mol
Exact Mass477.24
IUPAC Name3-[[2-[(2-hydroxyethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile
SMILESCc1c(CNc2ccc(CNCCO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C31H31N3O2/c1-23-27(11-6-12-30(23)26-9-3-2-4-10-26)21-34-29-14-13-28(20-33-15-16-35)31(18-29)36-22-25-8-5-7-24(17-25)19-32/h2-14,17-18,33-35H,15-16,20-22H2,1H3
InChIKeyONXWXHSLFZSZBT-UHFFFAOYSA-N
XLogP5.81
TPSA77.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-hydroxyethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[2-[(2-hydroxyethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile (CID 162654962) is 3-[[2-[(2-hydroxyethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[(2-hydroxyethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[(2-hydroxyethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile is Cc1c(CNc2ccc(CNCCO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1.
What is the InChIKey of 3-[[2-[(2-hydroxyethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile?
The InChIKey is ONXWXHSLFZSZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O2/c1-23-27(11-6-12-30(23)26-9-3-2-4-10-26)21-34-29-14-13-28(20-33-15-16-35)31(18-29)36-22-25-8-5-7-24(17-25)19-32/h2-14,17-18,33-35H,15-16,20-22H2,1H3.
What are the key properties of 3-[[2-[(2-hydroxyethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile?
3-[[2-[(2-hydroxyethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile has a molecular weight of 477.61 g/mol, XLogP of 5.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-hydroxyethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methylamino]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 162654962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).