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

C16H15ClN2O2 — CID 43681633

IUPAC4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile
SMILESCCOc1cccc(CNc2cc(Cl)ccc2C#N)c1O
InChIInChI=1S/C16H15ClN2O2/c1-2-21-15-5-3-4-12(16(15)20)10-19-14-8-13(17)7-6-11(14)9-18/h3-8,19-20H,2,10H2,1H3
InChIKeyCXDMBQHTBFSCPE-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.93
Rot. Bonds5

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

4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile (PubChem CID 43681633) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile
PubChem CID43681633
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile
SMILESCCOc1cccc(CNc2cc(Cl)ccc2C#N)c1O
InChIInChI=1S/C16H15ClN2O2/c1-2-21-15-5-3-4-12(16(15)20)10-19-14-8-13(17)7-6-11(14)9-18/h3-8,19-20H,2,10H2,1H3
InChIKeyCXDMBQHTBFSCPE-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
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

4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61319496
4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol
CID 61319929
4-chloro-2-[(2-propan-2-yloxyphenyl)methylamino]benzonitrile
CID 43780520
4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 107797479
4-chloro-2-(2-ethoxyanilino)benzonitrile
CID 63517459
2-[(5-chloro-2-ethoxyanilino)methyl]phenol
CID 54865428
2-[(2-chloro-4-methylanilino)methyl]-6-ethoxyphenol
CID 28967743
4-chloro-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 61036659
methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate
CID 43780521
4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile
CID 63326527
4-chloro-2-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43681566

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile (CID 43681633) is 4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile is CCOc1cccc(CNc2cc(Cl)ccc2C#N)c1O.
What is the InChIKey of 4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile?
The InChIKey is CXDMBQHTBFSCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-2-21-15-5-3-4-12(16(15)20)10-19-14-8-13(17)7-6-11(14)9-18/h3-8,19-20H,2,10H2,1H3.
What are the key properties of 4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile?
4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile has a molecular weight of 302.76 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43681633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).