4-amino-2-[[2-[[5-amino-3-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(chloromethyl)phenol

C22H26Cl2N4O2 — CID 136627836

IUPAC4-amino-2-[[2-[[5-amino-3-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(chloromethyl)phenol
SMILESNc1cc(/C=N/C2CCCCC2/N=C/c2cc(N)cc(CCl)c2O)c(O)c(CCl)c1
InChIInChI=1S/C22H26Cl2N4O2/c23-9-13-5-17(25)7-15(21(13)29)11-27-19-3-1-2-4-20(19)28-12-16-8-18(26)6-14(10-24)22(16)30/h5-8,11-12,19-20,29-30H,1-4,9-10,25-26H2/b27-11+,28-12+
InChIKeySLIQQCOQFQHMSH-NXMZODBASA-N
MW449.38 g/mol
LogP4.59
Rot. Bonds6

About 4-amino-2-[[2-[[5-amino-3-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(chloromethyl)phenol

4-amino-2-[[2-[[5-amino-3-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(chloromethyl)phenol (PubChem CID 136627836) has the molecular formula C22H26Cl2N4O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 4-amino-2-[[2-[[5-amino-3-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(chloromethyl)phenol.

Molecular Properties

Compound Name4-amino-2-[[2-[[5-amino-3-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(chloromethyl)phenol
PubChem CID136627836
Molecular FormulaC22H26Cl2N4O2
Molecular Weight449.38 g/mol
Exact Mass448.14
IUPAC Name4-amino-2-[[2-[[5-amino-3-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(chloromethyl)phenol
SMILESNc1cc(/C=N/C2CCCCC2/N=C/c2cc(N)cc(CCl)c2O)c(O)c(CCl)c1
InChIInChI=1S/C22H26Cl2N4O2/c23-9-13-5-17(25)7-15(21(13)29)11-27-19-3-1-2-4-20(19)28-12-16-8-18(26)6-14(10-24)22(16)30/h5-8,11-12,19-20,29-30H,1-4,9-10,25-26H2/b27-11+,28-12+
InChIKeySLIQQCOQFQHMSH-NXMZODBASA-N
XLogP4.59
TPSA117.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[5-amino-3-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(chloromethyl)phenol?
The IUPAC name of 4-amino-2-[[2-[[5-amino-3-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(chloromethyl)phenol (CID 136627836) is 4-amino-2-[[2-[[5-amino-3-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(chloromethyl)phenol.
What is the SMILES notation for 4-amino-2-[[2-[[5-amino-3-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(chloromethyl)phenol?
The canonical SMILES for 4-amino-2-[[2-[[5-amino-3-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(chloromethyl)phenol is Nc1cc(/C=N/C2CCCCC2/N=C/c2cc(N)cc(CCl)c2O)c(O)c(CCl)c1.
What is the InChIKey of 4-amino-2-[[2-[[5-amino-3-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(chloromethyl)phenol?
The InChIKey is SLIQQCOQFQHMSH-NXMZODBASA-N. The full InChI is InChI=1S/C22H26Cl2N4O2/c23-9-13-5-17(25)7-15(21(13)29)11-27-19-3-1-2-4-20(19)28-12-16-8-18(26)6-14(10-24)22(16)30/h5-8,11-12,19-20,29-30H,1-4,9-10,25-26H2/b27-11+,28-12+.
What are the key properties of 4-amino-2-[[2-[[5-amino-3-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(chloromethyl)phenol?
4-amino-2-[[2-[[5-amino-3-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(chloromethyl)phenol has a molecular weight of 449.38 g/mol, XLogP of 4.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[5-amino-3-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(chloromethyl)phenol is sourced from PubChem (CID 136627836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).