N'-[[3-(3-chloro-4-hydroxyphenyl)-4-methanimidoylphenyl]methyl]methanimidamide

C15H14ClN3O — CID 136630027

IUPACN'-[[3-(3-chloro-4-hydroxyphenyl)-4-methanimidoylphenyl]methyl]methanimidamide
SMILES[H]/N=C/c1ccc(C/N=C/N)cc1-c1ccc(O)c(Cl)c1
InChIInChI=1S/C15H14ClN3O/c16-14-6-11(3-4-15(14)20)13-5-10(8-19-9-18)1-2-12(13)7-17/h1-7,9,17,20H,8H2,(H2,18,19)/b17-7+
InChIKeyFXTMDNFMDOUNLO-REZTVBANSA-N
MW287.75 g/mol
LogP3.20
Rot. Bonds4

About N'-[[3-(3-chloro-4-hydroxyphenyl)-4-methanimidoylphenyl]methyl]methanimidamide

N'-[[3-(3-chloro-4-hydroxyphenyl)-4-methanimidoylphenyl]methyl]methanimidamide (PubChem CID 136630027) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is N'-[[3-(3-chloro-4-hydroxyphenyl)-4-methanimidoylphenyl]methyl]methanimidamide.

Molecular Properties

Compound NameN'-[[3-(3-chloro-4-hydroxyphenyl)-4-methanimidoylphenyl]methyl]methanimidamide
PubChem CID136630027
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC NameN'-[[3-(3-chloro-4-hydroxyphenyl)-4-methanimidoylphenyl]methyl]methanimidamide
SMILES[H]/N=C/c1ccc(C/N=C/N)cc1-c1ccc(O)c(Cl)c1
InChIInChI=1S/C15H14ClN3O/c16-14-6-11(3-4-15(14)20)13-5-10(8-19-9-18)1-2-12(13)7-17/h1-7,9,17,20H,8H2,(H2,18,19)/b17-7+
InChIKeyFXTMDNFMDOUNLO-REZTVBANSA-N
XLogP3.20
TPSA82.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-(3-chloro-4-hydroxyphenyl)-4-methanimidoylphenyl]methyl]methanimidamide?
The IUPAC name of N'-[[3-(3-chloro-4-hydroxyphenyl)-4-methanimidoylphenyl]methyl]methanimidamide (CID 136630027) is N'-[[3-(3-chloro-4-hydroxyphenyl)-4-methanimidoylphenyl]methyl]methanimidamide.
What is the SMILES notation for N'-[[3-(3-chloro-4-hydroxyphenyl)-4-methanimidoylphenyl]methyl]methanimidamide?
The canonical SMILES for N'-[[3-(3-chloro-4-hydroxyphenyl)-4-methanimidoylphenyl]methyl]methanimidamide is [H]/N=C/c1ccc(C/N=C/N)cc1-c1ccc(O)c(Cl)c1.
What is the InChIKey of N'-[[3-(3-chloro-4-hydroxyphenyl)-4-methanimidoylphenyl]methyl]methanimidamide?
The InChIKey is FXTMDNFMDOUNLO-REZTVBANSA-N. The full InChI is InChI=1S/C15H14ClN3O/c16-14-6-11(3-4-15(14)20)13-5-10(8-19-9-18)1-2-12(13)7-17/h1-7,9,17,20H,8H2,(H2,18,19)/b17-7+.
What are the key properties of N'-[[3-(3-chloro-4-hydroxyphenyl)-4-methanimidoylphenyl]methyl]methanimidamide?
N'-[[3-(3-chloro-4-hydroxyphenyl)-4-methanimidoylphenyl]methyl]methanimidamide has a molecular weight of 287.75 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(3-chloro-4-hydroxyphenyl)-4-methanimidoylphenyl]methyl]methanimidamide is sourced from PubChem (CID 136630027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).