4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol

C14H22N5O+ — CID 89451678

IUPAC4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol
SMILESC[n+]1ccn(CCNCCNc2cc(O)ccc2N)c1
InChIInChI=1S/C14H21N5O/c1-18-8-9-19(11-18)7-6-16-4-5-17-14-10-12(20)2-3-13(14)15/h2-3,8-11,16-17H,4-7,15H2,1H3/p+1
InChIKeyUCLDJXCSUSDSQN-UHFFFAOYSA-O
MW276.36 g/mol
LogP0.30
Rot. Bonds7

About 4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol

4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol (PubChem CID 89451678) has the molecular formula C14H22N5O+ and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol.

Molecular Properties

Compound Name4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol
PubChem CID89451678
Molecular FormulaC14H22N5O+
Molecular Weight276.36 g/mol
Exact Mass276.18
IUPAC Name4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol
SMILESC[n+]1ccn(CCNCCNc2cc(O)ccc2N)c1
InChIInChI=1S/C14H21N5O/c1-18-8-9-19(11-18)7-6-16-4-5-17-14-10-12(20)2-3-13(14)15/h2-3,8-11,16-17H,4-7,15H2,1H3/p+1
InChIKeyUCLDJXCSUSDSQN-UHFFFAOYSA-O
XLogP0.30
TPSA79.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine
CID 90022369
4-amino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethylamino]ethylamino]phenol
CID 89444703
4-amino-3-[2-(dimethylamino)ethylamino]phenol
CID 118147492
2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
CID 87840635
2-N,4-N-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine
CID 135141333
2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate
CID 139254848
3-[2-(2-amino-5-hydroxyanilino)ethoxy]propyl-trimethylazanium
CID 89444163
4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine
CID 158797248
4-[4-(4-amino-3-methylphenyl)-7-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,7-triazonan-1-yl]-2-methylaniline chloride
CID 87988122
4-amino-3-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]ethylamino]phenol
CID 89444394
3-amino-4-(propylamino)phenol
CID 166450854
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol?
The IUPAC name of 4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol (CID 89451678) is 4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol.
What is the SMILES notation for 4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol?
The canonical SMILES for 4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol is C[n+]1ccn(CCNCCNc2cc(O)ccc2N)c1.
What is the InChIKey of 4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol?
The InChIKey is UCLDJXCSUSDSQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N5O/c1-18-8-9-19(11-18)7-6-16-4-5-17-14-10-12(20)2-3-13(14)15/h2-3,8-11,16-17H,4-7,15H2,1H3/p+1.
What are the key properties of 4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol?
4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol has a molecular weight of 276.36 g/mol, XLogP of 0.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]ethylamino]phenol is sourced from PubChem (CID 89451678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).