4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol

C13H15ClN4O2 — CID 168630716

IUPAC4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol
SMILESCCOc1cc(C=Nn2cc(C)nc2N)c(Cl)cc1O
InChIInChI=1S/C13H15ClN4O2/c1-3-20-12-4-9(10(14)5-11(12)19)6-16-18-7-8(2)17-13(18)15/h4-7,19H,3H2,1-2H3,(H2,15,17)
InChIKeyZCIWJKRCIAWUAX-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.41
Rot. Bonds4

About 4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol

4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol (PubChem CID 168630716) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol.

Molecular Properties

Compound Name4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol
PubChem CID168630716
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol
SMILESCCOc1cc(C=Nn2cc(C)nc2N)c(Cl)cc1O
InChIInChI=1S/C13H15ClN4O2/c1-3-20-12-4-9(10(14)5-11(12)19)6-16-18-7-8(2)17-13(18)15/h4-7,19H,3H2,1-2H3,(H2,15,17)
InChIKeyZCIWJKRCIAWUAX-UHFFFAOYSA-N
XLogP2.41
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid
CID 168630610
5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,4-dichlorophenol
CID 168630803
1-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630190
1-[(5-chloro-2-propoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628889
1-[(2-butoxy-5-chlorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628979
2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 168629945
5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,4-dibromophenol
CID 168630885
1-[(4-chloro-2,5-dimethylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168629507
ethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate
CID 168630024
1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630181
1-[[5-chloro-2-(3-methylbutoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629803
1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629237

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol?
The IUPAC name of 4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol (CID 168630716) is 4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol.
What is the SMILES notation for 4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol?
The canonical SMILES for 4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol is CCOc1cc(C=Nn2cc(C)nc2N)c(Cl)cc1O.
What is the InChIKey of 4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol?
The InChIKey is ZCIWJKRCIAWUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-3-20-12-4-9(10(14)5-11(12)19)6-16-18-7-8(2)17-13(18)15/h4-7,19H,3H2,1-2H3,(H2,15,17).
What are the key properties of 4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol?
4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol has a molecular weight of 294.74 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol is sourced from PubChem (CID 168630716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).