2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol

C13H22N4O — CID 82183767

IUPAC2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol
SMILESNc1ccc(CN2CCN(CCO)CC2)cc1N
InChIInChI=1S/C13H22N4O/c14-12-2-1-11(9-13(12)15)10-17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8,10,14-15H2
InChIKeyIAUKRJGLIIAGED-UHFFFAOYSA-N
MW250.35 g/mol
LogP-0.04
Rot. Bonds4

About 2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol

2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol (PubChem CID 82183767) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol
PubChem CID82183767
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol
SMILESNc1ccc(CN2CCN(CCO)CC2)cc1N
InChIInChI=1S/C13H22N4O/c14-12-2-1-11(9-13(12)15)10-17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8,10,14-15H2
InChIKeyIAUKRJGLIIAGED-UHFFFAOYSA-N
XLogP-0.04
TPSA78.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(6-amino-3-pyridinyl)methyl]piperazin-1-yl]ethanol
CID 55046739
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 780027
3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 82187897
2-[4-[[4-(aminooxymethyl)phenyl]methyl]piperazin-1-yl]ethanol
CID 67132134
2-[4-[(2-amino-5-chlorophenyl)methyl]piperazin-1-yl]ethanol
CID 79582464
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 2842776
2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107214059
2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107214075
2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]acetonitrile
CID 82135676
2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline
CID 115556962
4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 111434293
2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline
CID 84789213

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol (CID 82183767) is 2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol is Nc1ccc(CN2CCN(CCO)CC2)cc1N.
What is the InChIKey of 2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol?
The InChIKey is IAUKRJGLIIAGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c14-12-2-1-11(9-13(12)15)10-17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8,10,14-15H2.
What are the key properties of 2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol?
2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol has a molecular weight of 250.35 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 82183767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).