2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol

C11H19N3O2 — CID 94810816

IUPAC2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol
SMILESNc1ccc(CN(CCO)CCO)cc1N
InChIInChI=1S/C11H19N3O2/c12-10-2-1-9(7-11(10)13)8-14(3-5-15)4-6-16/h1-2,7,15-16H,3-6,8,12-13H2
InChIKeyZUNPDTJGXDDSQN-UHFFFAOYSA-N
MW225.29 g/mol
LogP-0.36
Rot. Bonds6

About 2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol

2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 94810816) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol
PubChem CID94810816
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol
SMILESNc1ccc(CN(CCO)CCO)cc1N
InChIInChI=1S/C11H19N3O2/c12-10-2-1-9(7-11(10)13)8-14(3-5-15)4-6-16/h1-2,7,15-16H,3-6,8,12-13H2
InChIKeyZUNPDTJGXDDSQN-UHFFFAOYSA-N
XLogP-0.36
TPSA95.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107478656
2-[(3-amino-4-methoxyphenyl)methyl-benzylamino]ethanol
CID 62114410
2-[(3-amino-5-bromophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 103349937
(3,4-diaminophenyl)methanol;hydrochloride
CID 174554686
(3,4-diaminophenyl)methanol;dihydrochloride
CID 24721578
2-[(4-bromophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 784350
2-[(3,4-dibromophenyl)methyl-propylamino]ethanol
CID 115880013
2-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]acetamide
CID 144663757
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[benzyl(2-hydroxyethyl)amino]ethanol
CID 158603014
[4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid
CID 155789741
2-[2-hydroxyethyl-[(3-nitrophenyl)methyl]amino]ethanol
CID 23180222
4-[[bis(2-hydroxyethyl)amino]methyl]-N,N-dimethylbenzamide
CID 111487813

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol (CID 94810816) is 2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol is Nc1ccc(CN(CCO)CCO)cc1N.
What is the InChIKey of 2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is ZUNPDTJGXDDSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c12-10-2-1-9(7-11(10)13)8-14(3-5-15)4-6-16/h1-2,7,15-16H,3-6,8,12-13H2.
What are the key properties of 2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol?
2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 225.29 g/mol, XLogP of -0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-diaminophenyl)methyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 94810816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).