4-amino-2-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol

C18H24N4O2 — CID 67173969

IUPAC4-amino-2-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol
SMILESNc1ccc(O)c(CC2CNCCN2Cc2cc(N)ccc2O)c1
InChIInChI=1S/C18H24N4O2/c19-14-1-3-17(23)12(7-14)9-16-10-21-5-6-22(16)11-13-8-15(20)2-4-18(13)24/h1-4,7-8,16,21,23-24H,5-6,9-11,19-20H2
InChIKeyTYZFCJLMIMQIHI-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.28
Rot. Bonds4

About 4-amino-2-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol

4-amino-2-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol (PubChem CID 67173969) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-amino-2-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-amino-2-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol
PubChem CID67173969
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name4-amino-2-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol
SMILESNc1ccc(O)c(CC2CNCCN2Cc2cc(N)ccc2O)c1
InChIInChI=1S/C18H24N4O2/c19-14-1-3-17(23)12(7-14)9-16-10-21-5-6-22(16)11-13-8-15(20)2-4-18(13)24/h1-4,7-8,16,21,23-24H,5-6,9-11,19-20H2
InChIKeyTYZFCJLMIMQIHI-UHFFFAOYSA-N
XLogP1.28
TPSA107.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol?
The IUPAC name of 4-amino-2-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol (CID 67173969) is 4-amino-2-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol.
What is the SMILES notation for 4-amino-2-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol?
The canonical SMILES for 4-amino-2-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol is Nc1ccc(O)c(CC2CNCCN2Cc2cc(N)ccc2O)c1.
What is the InChIKey of 4-amino-2-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol?
The InChIKey is TYZFCJLMIMQIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c19-14-1-3-17(23)12(7-14)9-16-10-21-5-6-22(16)11-13-8-15(20)2-4-18(13)24/h1-4,7-8,16,21,23-24H,5-6,9-11,19-20H2.
What are the key properties of 4-amino-2-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol?
4-amino-2-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol has a molecular weight of 328.42 g/mol, XLogP of 1.28, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperazin-2-yl]methyl]phenol is sourced from PubChem (CID 67173969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).