[2-chloro-4-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)phenyl]methanol

C14H21ClN2O2 — CID 3059226

IUPAC[2-chloro-4-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)phenyl]methanol
SMILESCC(C)[N+]1([O-])CCN(c2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C14H21ClN2O2/c1-11(2)17(19)7-5-16(6-8-17)13-4-3-12(10-18)14(15)9-13/h3-4,9,11,18H,5-8,10H2,1-2H3
InChIKeyIGUPKERQKLJPLN-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.38
Rot. Bonds3

About [2-chloro-4-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)phenyl]methanol

[2-chloro-4-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)phenyl]methanol (PubChem CID 3059226) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is [2-chloro-4-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)phenyl]methanol.

Molecular Properties

Compound Name[2-chloro-4-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)phenyl]methanol
PubChem CID3059226
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name[2-chloro-4-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)phenyl]methanol
SMILESCC(C)[N+]1([O-])CCN(c2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C14H21ClN2O2/c1-11(2)17(19)7-5-16(6-8-17)13-4-3-12(10-18)14(15)9-13/h3-4,9,11,18H,5-8,10H2,1-2H3
InChIKeyIGUPKERQKLJPLN-UHFFFAOYSA-N
XLogP2.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)phenyl]methanol?
The IUPAC name of [2-chloro-4-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)phenyl]methanol (CID 3059226) is [2-chloro-4-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)phenyl]methanol.
What is the SMILES notation for [2-chloro-4-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)phenyl]methanol?
The canonical SMILES for [2-chloro-4-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)phenyl]methanol is CC(C)[N+]1([O-])CCN(c2ccc(CO)c(Cl)c2)CC1.
What is the InChIKey of [2-chloro-4-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)phenyl]methanol?
The InChIKey is IGUPKERQKLJPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-11(2)17(19)7-5-16(6-8-17)13-4-3-12(10-18)14(15)9-13/h3-4,9,11,18H,5-8,10H2,1-2H3.
What are the key properties of [2-chloro-4-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)phenyl]methanol?
[2-chloro-4-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)phenyl]methanol has a molecular weight of 284.79 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(4-oxido-4-propan-2-ylpiperazin-4-ium-1-yl)phenyl]methanol is sourced from PubChem (CID 3059226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).