2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol

C11H17N3O2 — CID 136801162

IUPAC2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol
SMILESNCCNCC/N=C/c1cc(O)ccc1O
InChIInChI=1S/C11H17N3O2/c12-3-4-13-5-6-14-8-9-7-10(15)1-2-11(9)16/h1-2,7-8,13,15-16H,3-6,12H2/b14-8+
InChIKeyMQRFSVUHJANSSD-RIYZIHGNSA-N
MW223.28 g/mol
LogP0.06
Rot. Bonds6

About 2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol

2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol (PubChem CID 136801162) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol
PubChem CID136801162
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol
SMILESNCCNCC/N=C/c1cc(O)ccc1O
InChIInChI=1S/C11H17N3O2/c12-3-4-13-5-6-14-8-9-7-10(15)1-2-11(9)16/h1-2,7-8,13,15-16H,3-6,12H2/b14-8+
InChIKeyMQRFSVUHJANSSD-RIYZIHGNSA-N
XLogP0.06
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[3-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-4-propan-2-ylphenol
CID 135587662
4-chloro-2-[4-[(5-chloro-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136909314
2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenol
CID 139082337
2-[3-[2-[3-[(2-hydroxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]phenol
CID 5260284
2-[(E)-hydroxyiminomethyl]benzene-1,4-diol
CID 135483979
2-[(2,5-dihydroxyphenyl)methylideneamino]ethanimidamide
CID 162009957
dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate
CID 139087726
2-(2-pyridin-2-ylethyliminomethyl)benzene-1,4-diol
CID 136738932
2-[4-[(2-hydroxy-5-methylphenyl)methylideneamino]butyliminomethyl]-4-methylphenol
CID 136759942
4-bromo-2-[8-[(5-bromo-2-hydroxyphenyl)methylideneamino]octyliminomethyl]phenol
CID 139081919
2-[2-[2-(3-trimethoxysilylpropylamino)ethylamino]ethyliminomethyl]phenol
CID 136753245
2-[2-[2-[(2-nitrosophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenol
CID 137241052

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol?
The IUPAC name of 2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol (CID 136801162) is 2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol?
The canonical SMILES for 2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol is NCCNCC/N=C/c1cc(O)ccc1O.
What is the InChIKey of 2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol?
The InChIKey is MQRFSVUHJANSSD-RIYZIHGNSA-N. The full InChI is InChI=1S/C11H17N3O2/c12-3-4-13-5-6-14-8-9-7-10(15)1-2-11(9)16/h1-2,7-8,13,15-16H,3-6,12H2/b14-8+.
What are the key properties of 2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol?
2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol has a molecular weight of 223.28 g/mol, XLogP of 0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol is sourced from PubChem (CID 136801162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).