4-bromo-2-[[4-(4-methylpiperazin-4-ium-1-yl)piperidin-1-yl]methyl]phenol

C17H27BrN3O+ — CID 1397047

IUPAC4-bromo-2-[[4-(4-methylpiperazin-4-ium-1-yl)piperidin-1-yl]methyl]phenol
SMILESC[NH+]1CCN(C2CCN(Cc3cc(Br)ccc3O)CC2)CC1
InChIInChI=1S/C17H26BrN3O/c1-19-8-10-21(11-9-19)16-4-6-20(7-5-16)13-14-12-15(18)2-3-17(14)22/h2-3,12,16,22H,4-11,13H2,1H3/p+1
InChIKeySZIQVAVLQDQUII-UHFFFAOYSA-O
MW369.33 g/mol
LogP0.95
Rot. Bonds3

About 4-bromo-2-[[4-(4-methylpiperazin-4-ium-1-yl)piperidin-1-yl]methyl]phenol

4-bromo-2-[[4-(4-methylpiperazin-4-ium-1-yl)piperidin-1-yl]methyl]phenol (PubChem CID 1397047) has the molecular formula C17H27BrN3O+ and a molecular weight of 369.33 g/mol. Its IUPAC name is 4-bromo-2-[[4-(4-methylpiperazin-4-ium-1-yl)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-(4-methylpiperazin-4-ium-1-yl)piperidin-1-yl]methyl]phenol
PubChem CID1397047
Molecular FormulaC17H27BrN3O+
Molecular Weight369.33 g/mol
Exact Mass368.13
IUPAC Name4-bromo-2-[[4-(4-methylpiperazin-4-ium-1-yl)piperidin-1-yl]methyl]phenol
SMILESC[NH+]1CCN(C2CCN(Cc3cc(Br)ccc3O)CC2)CC1
InChIInChI=1S/C17H26BrN3O/c1-19-8-10-21(11-9-19)16-4-6-20(7-5-16)13-14-12-15(18)2-3-17(14)22/h2-3,12,16,22H,4-11,13H2,1H3/p+1
InChIKeySZIQVAVLQDQUII-UHFFFAOYSA-O
XLogP0.95
TPSA31.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methylpiperazin-4-ium-1-yl)piperidin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-(4-methylpiperazin-4-ium-1-yl)piperidin-1-yl]methyl]phenol (CID 1397047) is 4-bromo-2-[[4-(4-methylpiperazin-4-ium-1-yl)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-(4-methylpiperazin-4-ium-1-yl)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-(4-methylpiperazin-4-ium-1-yl)piperidin-1-yl]methyl]phenol is C[NH+]1CCN(C2CCN(Cc3cc(Br)ccc3O)CC2)CC1.
What is the InChIKey of 4-bromo-2-[[4-(4-methylpiperazin-4-ium-1-yl)piperidin-1-yl]methyl]phenol?
The InChIKey is SZIQVAVLQDQUII-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26BrN3O/c1-19-8-10-21(11-9-19)16-4-6-20(7-5-16)13-14-12-15(18)2-3-17(14)22/h2-3,12,16,22H,4-11,13H2,1H3/p+1.
What are the key properties of 4-bromo-2-[[4-(4-methylpiperazin-4-ium-1-yl)piperidin-1-yl]methyl]phenol?
4-bromo-2-[[4-(4-methylpiperazin-4-ium-1-yl)piperidin-1-yl]methyl]phenol has a molecular weight of 369.33 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(4-methylpiperazin-4-ium-1-yl)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 1397047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).