3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile

C16H15ClN2O2 — CID 104646106

IUPAC3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile
SMILESCOc1cc(Cl)cc(CNCc2cccc(C#N)c2)c1O
InChIInChI=1S/C16H15ClN2O2/c1-21-15-7-14(17)6-13(16(15)20)10-19-9-12-4-2-3-11(5-12)8-18/h2-7,19-20H,9-10H2,1H3
InChIKeyNLAIKDWJXBWIFP-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.22
Rot. Bonds5

About 3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile

3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile (PubChem CID 104646106) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile
PubChem CID104646106
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile
SMILESCOc1cc(Cl)cc(CNCc2cccc(C#N)c2)c1O
InChIInChI=1S/C16H15ClN2O2/c1-21-15-7-14(17)6-13(16(15)20)10-19-9-12-4-2-3-11(5-12)8-18/h2-7,19-20H,9-10H2,1H3
InChIKeyNLAIKDWJXBWIFP-UHFFFAOYSA-N
XLogP3.22
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.22
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

3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 112554070
4-chloro-2-[(furan-3-ylmethylamino)methyl]-6-methoxyphenol
CID 113436734
3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 60917854
3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
CID 60882575
3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
CID 60756328
methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60917853
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
4-chloro-2-methoxy-6-[(2-pyridin-3-ylethylamino)methyl]phenol
CID 104646102
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
4-chloro-2-methoxy-6-[[(5-methylfuran-2-yl)methylamino]methyl]phenol
CID 104663860
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile (CID 104646106) is 3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile is COc1cc(Cl)cc(CNCc2cccc(C#N)c2)c1O.
What is the InChIKey of 3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile?
The InChIKey is NLAIKDWJXBWIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-21-15-7-14(17)6-13(16(15)20)10-19-9-12-4-2-3-11(5-12)8-18/h2-7,19-20H,9-10H2,1H3.
What are the key properties of 3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile?
3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile has a molecular weight of 302.76 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 104646106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).