4-bromo-2-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol

C14H23BrN2O+2 — CID 4742426

IUPAC4-bromo-2-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol
SMILESCC(C)[NH+]1CC[NH+](Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C14H21BrN2O/c1-11(2)17-7-5-16(6-8-17)10-12-9-13(15)3-4-14(12)18/h3-4,9,11,18H,5-8,10H2,1-2H3/p+2
InChIKeyYSINRKXHAOSOKS-UHFFFAOYSA-P
MW315.25 g/mol
LogP-0.15
Rot. Bonds3

About 4-bromo-2-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol

4-bromo-2-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol (PubChem CID 4742426) has the molecular formula C14H23BrN2O+2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 4-bromo-2-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol
PubChem CID4742426
Molecular FormulaC14H23BrN2O+2
Molecular Weight315.25 g/mol
Exact Mass314.10
IUPAC Name4-bromo-2-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol
SMILESCC(C)[NH+]1CC[NH+](Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C14H21BrN2O/c1-11(2)17-7-5-16(6-8-17)10-12-9-13(15)3-4-14(12)18/h3-4,9,11,18H,5-8,10H2,1-2H3/p+2
InChIKeyYSINRKXHAOSOKS-UHFFFAOYSA-P
XLogP-0.15
TPSA29.11 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol (CID 4742426) is 4-bromo-2-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol is CC(C)[NH+]1CC[NH+](Cc2cc(Br)ccc2O)CC1.
What is the InChIKey of 4-bromo-2-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol?
The InChIKey is YSINRKXHAOSOKS-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H21BrN2O/c1-11(2)17-7-5-16(6-8-17)10-12-9-13(15)3-4-14(12)18/h3-4,9,11,18H,5-8,10H2,1-2H3/p+2.
What are the key properties of 4-bromo-2-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol?
4-bromo-2-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol has a molecular weight of 315.25 g/mol, XLogP of -0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol is sourced from PubChem (CID 4742426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).