[2-chloro-4-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol

C13H19ClN2O2 — CID 3059224

IUPAC[2-chloro-4-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol
SMILESCC[N+]1([O-])CCN(c2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C13H19ClN2O2/c1-2-16(18)7-5-15(6-8-16)12-4-3-11(10-17)13(14)9-12/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeyFJKNKYMLKLSVSM-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.99
Rot. Bonds3

About [2-chloro-4-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol

[2-chloro-4-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol (PubChem CID 3059224) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is [2-chloro-4-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol.

Molecular Properties

Compound Name[2-chloro-4-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol
PubChem CID3059224
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name[2-chloro-4-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol
SMILESCC[N+]1([O-])CCN(c2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C13H19ClN2O2/c1-2-16(18)7-5-15(6-8-16)12-4-3-11(10-17)13(14)9-12/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeyFJKNKYMLKLSVSM-UHFFFAOYSA-N
XLogP1.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.99
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-ethyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol?
The IUPAC name of [2-chloro-4-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol (CID 3059224) is [2-chloro-4-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol.
What is the SMILES notation for [2-chloro-4-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol?
The canonical SMILES for [2-chloro-4-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol is CC[N+]1([O-])CCN(c2ccc(CO)c(Cl)c2)CC1.
What is the InChIKey of [2-chloro-4-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol?
The InChIKey is FJKNKYMLKLSVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-2-16(18)7-5-15(6-8-16)12-4-3-11(10-17)13(14)9-12/h3-4,9,17H,2,5-8,10H2,1H3.
What are the key properties of [2-chloro-4-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol?
[2-chloro-4-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol has a molecular weight of 270.76 g/mol, XLogP of 1.99, 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-ethyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol is sourced from PubChem (CID 3059224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).