2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol

C18H24N2O2S2 — CID 15574744

IUPAC2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol
SMILESOc1ccccc1CNCCSSCCNCc1ccccc1O
InChIInChI=1S/C18H24N2O2S2/c21-17-7-3-1-5-15(17)13-19-9-11-23-24-12-10-20-14-16-6-2-4-8-18(16)22/h1-8,19-22H,9-14H2
InChIKeyBSNWCYAKQTTYPW-UHFFFAOYSA-N
MW364.54 g/mol
LogP3.36
Rot. Bonds11

About 2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol

2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol (PubChem CID 15574744) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol
PubChem CID15574744
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC Name2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol
SMILESOc1ccccc1CNCCSSCCNCc1ccccc1O
InChIInChI=1S/C18H24N2O2S2/c21-17-7-3-1-5-15(17)13-19-9-11-23-24-12-10-20-14-16-6-2-4-8-18(16)22/h1-8,19-22H,9-14H2
InChIKeyBSNWCYAKQTTYPW-UHFFFAOYSA-N
XLogP3.36
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol
CID 103649053
2-[[[(2-hydroxyphenyl)methylamino]methylamino]methyl]phenol
CID 59771868
2-[(3-fluoropropylamino)methyl]phenol
CID 115733014
N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride
CID 90679903
2-(ethylaminomethyl)phenol
CID 12995218
2-[(6-hydroxyhexylamino)methyl]phenol
CID 82678109
4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol
CID 54880997
2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid
CID 115461678
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
2-[(4-methylpentylamino)methyl]phenol
CID 61044240
2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol
CID 112606611
2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol
CID 61392182

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol?
The IUPAC name of 2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol (CID 15574744) is 2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol.
What is the SMILES notation for 2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol?
The canonical SMILES for 2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol is Oc1ccccc1CNCCSSCCNCc1ccccc1O.
What is the InChIKey of 2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol?
The InChIKey is BSNWCYAKQTTYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S2/c21-17-7-3-1-5-15(17)13-19-9-11-23-24-12-10-20-14-16-6-2-4-8-18(16)22/h1-8,19-22H,9-14H2.
What are the key properties of 2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol?
2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol has a molecular weight of 364.54 g/mol, XLogP of 3.36, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol is sourced from PubChem (CID 15574744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).