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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Related Compounds

4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol
CID 136912073
2,4-dichloro-6-[[(1R,2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 2265555
2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol
CID 136785150
2-[[2-[[2-hydroxy-3,5-bis(2-methylpropyl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4,6-bis(2-methylpropyl)phenol
CID 137079153
4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol
CID 5073488
chromium;2-[[(2R)-2-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-dimethylphenol;azide
CID 159906793
4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol
CID 136611019
2-[[2-[[2-hydroxy-3-methyl-5-(3-methylpentan-3-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(3-methylpentan-3-yl)phenol
CID 158335728
cobalt(2+);2-ethyl-6-[[2-[[3-ethyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(trifluoromethyl)phenol;diacetate
CID 173034040
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichlorochromium
CID 136664418
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese(3+)
CID 137305952
2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 137139639

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).