4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile

C17H18N2O2 — CID 60918198

IUPAC4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile
SMILESCCOc1cccc(CNCc2ccc(C#N)cc2)c1O
InChIInChI=1S/C17H18N2O2/c1-2-21-16-5-3-4-15(17(16)20)12-19-11-14-8-6-13(10-18)7-9-14/h3-9,19-20H,2,11-12H2,1H3
InChIKeyKCKRJJOFOGAVFD-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.95
Rot. Bonds6

About 4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile

4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile (PubChem CID 60918198) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile
PubChem CID60918198
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile
SMILESCCOc1cccc(CNCc2ccc(C#N)cc2)c1O
InChIInChI=1S/C17H18N2O2/c1-2-21-16-5-3-4-15(17(16)20)12-19-11-14-8-6-13(10-18)7-9-14/h3-9,19-20H,2,11-12H2,1H3
InChIKeyKCKRJJOFOGAVFD-UHFFFAOYSA-N
XLogP2.95
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-6-[(pyridin-4-ylmethylamino)methyl]phenol
CID 28669757
4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 112606585
4-[[2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
CID 60882909
2-ethoxy-6-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol
CID 61238543
2-ethoxy-6-[(2-methylbutylamino)methyl]phenol
CID 62693047
2-ethoxy-6-[[(2-methoxy-4-pyridinyl)methylamino]methyl]phenol
CID 62733708
2-ethoxy-6-[[(2-ethoxy-2-methylpropyl)amino]methyl]phenol
CID 114941057
3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol
CID 66174868
2-methoxy-6-[[(4-propoxyphenyl)methylamino]methyl]phenol
CID 45030034
2-[(2,2-difluoroethylamino)methyl]-6-ethoxyphenol
CID 115405717
2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol
CID 115603081
2-ethoxy-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 62732395

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile (CID 60918198) is 4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile is CCOc1cccc(CNCc2ccc(C#N)cc2)c1O.
What is the InChIKey of 4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile?
The InChIKey is KCKRJJOFOGAVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-2-21-16-5-3-4-15(17(16)20)12-19-11-14-8-6-13(10-18)7-9-14/h3-9,19-20H,2,11-12H2,1H3.
What are the key properties of 4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile?
4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile has a molecular weight of 282.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 60918198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).