2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile

C16H16N2O3 — CID 107467113

IUPAC2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1ccc(CNc2c(C#N)cccc2OC)cc1O
InChIInChI=1S/C16H16N2O3/c1-20-14-7-6-11(8-13(14)19)10-18-16-12(9-17)4-3-5-15(16)21-2/h3-8,18-19H,10H2,1-2H3
InChIKeyYTYGDXJIKMRWBW-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.89
Rot. Bonds5

About 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile

2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile (PubChem CID 107467113) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile
PubChem CID107467113
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1ccc(CNc2c(C#N)cccc2OC)cc1O
InChIInChI=1S/C16H16N2O3/c1-20-14-7-6-11(8-13(14)19)10-18-16-12(9-17)4-3-5-15(16)21-2/h3-8,18-19H,10H2,1-2H3
InChIKeyYTYGDXJIKMRWBW-UHFFFAOYSA-N
XLogP2.89
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107741174
2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466691
2-[(3-chlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467002
3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 107467080
2-[(4-fluoro-3-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 107466922
2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 107466784
2-(1H-indol-6-ylmethylamino)-3-methoxybenzonitrile
CID 107466650
6-[(3-hydroxy-4-methoxyphenyl)methylamino]pyridine-2-carbonitrile
CID 133392143
2-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-methoxybenzonitrile
CID 107467076
2-methoxy-5-[(2,4,6-trimethylanilino)methyl]phenol
CID 39370195
2-methoxy-5-[(2,4,6-trifluoroanilino)methyl]phenol
CID 58752919
4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787022

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile?
The IUPAC name of 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile (CID 107467113) is 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile is COc1ccc(CNc2c(C#N)cccc2OC)cc1O.
What is the InChIKey of 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile?
The InChIKey is YTYGDXJIKMRWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-20-14-7-6-11(8-13(14)19)10-18-16-12(9-17)4-3-5-15(16)21-2/h3-8,18-19H,10H2,1-2H3.
What are the key properties of 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile?
2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile has a molecular weight of 284.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 107467113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).