3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile

C15H13ClN2O — CID 112554070

IUPAC3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCc2cccc(Cl)c2O)c1
InChIInChI=1S/C15H13ClN2O/c16-14-6-2-5-13(15(14)19)10-18-9-12-4-1-3-11(7-12)8-17/h1-7,18-19H,9-10H2
InChIKeyDDNJSRGDYLQWSK-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.21
Rot. Bonds4

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

3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile (PubChem CID 112554070) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
PubChem CID112554070
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCc2cccc(Cl)c2O)c1
InChIInChI=1S/C15H13ClN2O/c16-14-6-2-5-13(15(14)19)10-18-9-12-4-1-3-11(7-12)8-17/h1-7,18-19H,9-10H2
InChIKeyDDNJSRGDYLQWSK-UHFFFAOYSA-N
XLogP3.21
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile
CID 104646106
3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzenesulfonamide
CID 115951552
3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
CID 60756328
methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60917853
3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile
CID 60917756
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
CID 55110281
3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile
CID 107899724
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 112606585

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile (CID 112554070) is 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile is N#Cc1cccc(CNCc2cccc(Cl)c2O)c1.
What is the InChIKey of 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile?
The InChIKey is DDNJSRGDYLQWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c16-14-6-2-5-13(15(14)19)10-18-9-12-4-1-3-11(7-12)8-17/h1-7,18-19H,9-10H2.
What are the key properties of 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile?
3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile has a molecular weight of 272.74 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 112554070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).