4-chloro-2-[[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl]phenol

C17H27ClN2O2 — CID 45245944

IUPAC4-chloro-2-[[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
SMILESCC(C)CN1CCN(Cc2cc(Cl)ccc2O)CC1CCO
InChIInChI=1S/C17H27ClN2O2/c1-13(2)10-20-7-6-19(12-16(20)5-8-21)11-14-9-15(18)3-4-17(14)22/h3-4,9,13,16,21-22H,5-8,10-12H2,1-2H3
InChIKeyVSQRXVFKEZQJGQ-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.57
Rot. Bonds6

About 4-chloro-2-[[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl]phenol

4-chloro-2-[[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl]phenol (PubChem CID 45245944) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 4-chloro-2-[[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
PubChem CID45245944
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name4-chloro-2-[[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
SMILESCC(C)CN1CCN(Cc2cc(Cl)ccc2O)CC1CCO
InChIInChI=1S/C17H27ClN2O2/c1-13(2)10-20-7-6-19(12-16(20)5-8-21)11-14-9-15(18)3-4-17(14)22/h3-4,9,13,16,21-22H,5-8,10-12H2,1-2H3
InChIKeyVSQRXVFKEZQJGQ-UHFFFAOYSA-N
XLogP2.57
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-2-[[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-chloro-2-[[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl]phenol (CID 45245944) is 4-chloro-2-[[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl]phenol is CC(C)CN1CCN(Cc2cc(Cl)ccc2O)CC1CCO.
What is the InChIKey of 4-chloro-2-[[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl]phenol?
The InChIKey is VSQRXVFKEZQJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O2/c1-13(2)10-20-7-6-19(12-16(20)5-8-21)11-14-9-15(18)3-4-17(14)22/h3-4,9,13,16,21-22H,5-8,10-12H2,1-2H3.
What are the key properties of 4-chloro-2-[[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl]phenol?
4-chloro-2-[[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl]phenol has a molecular weight of 326.87 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 45245944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).