[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol

C14H21ClN2O — CID 81151024

IUPAC[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol
SMILESCCN1CCN(c2ccc(CO)cc2Cl)CC1C
InChIInChI=1S/C14H21ClN2O/c1-3-16-6-7-17(9-11(16)2)14-5-4-12(10-18)8-13(14)15/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3
InChIKeyILLVMACQODSAIR-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.36
Rot. Bonds3

About [3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol

[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol (PubChem CID 81151024) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is [3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol.

Molecular Properties

Compound Name[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol
PubChem CID81151024
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol
SMILESCCN1CCN(c2ccc(CO)cc2Cl)CC1C
InChIInChI=1S/C14H21ClN2O/c1-3-16-6-7-17(9-11(16)2)14-5-4-12(10-18)8-13(14)15/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3
InChIKeyILLVMACQODSAIR-UHFFFAOYSA-N
XLogP2.36
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol?
The IUPAC name of [3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol (CID 81151024) is [3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol.
What is the SMILES notation for [3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol?
The canonical SMILES for [3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol is CCN1CCN(c2ccc(CO)cc2Cl)CC1C.
What is the InChIKey of [3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol?
The InChIKey is ILLVMACQODSAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-3-16-6-7-17(9-11(16)2)14-5-4-12(10-18)8-13(14)15/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3.
What are the key properties of [3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol?
[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol has a molecular weight of 268.79 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol is sourced from PubChem (CID 81151024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).