2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile

C15H13ClN2O2 — CID 78964633

IUPAC2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(NCc2c(O)cccc2Cl)cc1
InChIInChI=1S/C15H13ClN2O2/c16-14-2-1-3-15(19)13(14)10-18-11-4-6-12(7-5-11)20-9-8-17/h1-7,18-19H,9-10H2
InChIKeySHIDWOCEFIBKDR-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.56
Rot. Bonds5

About 2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile

2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile (PubChem CID 78964633) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile
PubChem CID78964633
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(NCc2c(O)cccc2Cl)cc1
InChIInChI=1S/C15H13ClN2O2/c16-14-2-1-3-15(19)13(14)10-18-11-4-6-12(7-5-11)20-9-8-17/h1-7,18-19H,9-10H2
InChIKeySHIDWOCEFIBKDR-UHFFFAOYSA-N
XLogP3.56
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol
CID 79479384
2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]acetonitrile
CID 43231843
2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile
CID 63323564
2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile
CID 115653992
2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile
CID 112581828
3-chloro-2-[(4-hydroxy-3-methylanilino)methyl]phenol
CID 113276536
4-chloro-3-[(2-chloro-6-hydroxyphenyl)methylamino]benzonitrile
CID 114318249
2-[4-[(1-ethylpyrrol-2-yl)methylamino]phenoxy]acetonitrile
CID 66410714
2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile
CID 43786107
2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43781724
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol
CID 107588343

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile (CID 78964633) is 2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile is N#CCOc1ccc(NCc2c(O)cccc2Cl)cc1.
What is the InChIKey of 2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile?
The InChIKey is SHIDWOCEFIBKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c16-14-2-1-3-15(19)13(14)10-18-11-4-6-12(7-5-11)20-9-8-17/h1-7,18-19H,9-10H2.
What are the key properties of 2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile?
2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile has a molecular weight of 288.73 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 78964633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).