2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile

C30H28N2O4 — CID 174802356

IUPAC2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile
SMILESCOc1cc(OCc2ccccc2-c2ccccc2C#N)cc(OC)c1CNCc1ccccc1O
InChIInChI=1S/C30H28N2O4/c1-34-29-15-24(16-30(35-2)27(29)19-32-18-22-10-5-8-14-28(22)33)36-20-23-11-4-7-13-26(23)25-12-6-3-9-21(25)17-31/h3-16,32-33H,18-20H2,1-2H3
InChIKeyLRIVECAXSQRMKC-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.82
Rot. Bonds10

About 2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile

2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile (PubChem CID 174802356) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is 2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile
PubChem CID174802356
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile
SMILESCOc1cc(OCc2ccccc2-c2ccccc2C#N)cc(OC)c1CNCc1ccccc1O
InChIInChI=1S/C30H28N2O4/c1-34-29-15-24(16-30(35-2)27(29)19-32-18-22-10-5-8-14-28(22)33)36-20-23-11-4-7-13-26(23)25-12-6-3-9-21(25)17-31/h3-16,32-33H,18-20H2,1-2H3
InChIKeyLRIVECAXSQRMKC-UHFFFAOYSA-N
XLogP5.82
TPSA83.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[3,5-dimethoxy-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]methyl]phenyl]benzonitrile
CID 174802348
2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[3-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile
CID 134230989
(2S)-1-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 121452790
2-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-6-[4-[[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenoxy]methyl]-2-pyridinyl]benzonitrile
CID 134230945
2-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenol
CID 62732592
methyl 2-[(2-cyanophenyl)methoxy]-4-methoxybenzoate
CID 26676915
1-[[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]methyl]cyclohexan-1-ol
CID 121452789
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751
2-fluoro-3-[[(2-methoxyphenyl)methylamino]methyl]benzonitrile
CID 107114339
2-[(2-hydroxyphenyl)methylamino]-4-methoxybenzonitrile
CID 114332634
5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 111466492
2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile
CID 115131011

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile (CID 174802356) is 2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile is COc1cc(OCc2ccccc2-c2ccccc2C#N)cc(OC)c1CNCc1ccccc1O.
What is the InChIKey of 2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile?
The InChIKey is LRIVECAXSQRMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-34-29-15-24(16-30(35-2)27(29)19-32-18-22-10-5-8-14-28(22)33)36-20-23-11-4-7-13-26(23)25-12-6-3-9-21(25)17-31/h3-16,32-33H,18-20H2,1-2H3.
What are the key properties of 2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile?
2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile has a molecular weight of 480.56 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[(2-hydroxyphenyl)methylamino]methyl]-3,5-dimethoxyphenoxy]methyl]phenyl]benzonitrile is sourced from PubChem (CID 174802356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).