4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol

C14H21ClN2O2 — CID 117458546

IUPAC4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol
SMILESCOc1c(C)c(Cl)c(C)c(CN2CCNCC2)c1O
InChIInChI=1S/C14H21ClN2O2/c1-9-11(8-17-6-4-16-5-7-17)13(18)14(19-3)10(2)12(9)15/h16,18H,4-8H2,1-3H3
InChIKeyFZZRGWNZCNXOAI-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.08
Rot. Bonds3

About 4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol

4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol (PubChem CID 117458546) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol.

Molecular Properties

Compound Name4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol
PubChem CID117458546
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol
SMILESCOc1c(C)c(Cl)c(C)c(CN2CCNCC2)c1O
InChIInChI=1S/C14H21ClN2O2/c1-9-11(8-17-6-4-16-5-7-17)13(18)14(19-3)10(2)12(9)15/h16,18H,4-8H2,1-3H3
InChIKeyFZZRGWNZCNXOAI-UHFFFAOYSA-N
XLogP2.08
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.08
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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Related Compounds

1-[(2-chloro-3,6-dimethoxy-4-methylphenyl)methyl]piperazine
CID 117458592
4-chloro-3-methoxy-2-methyl-6-(2-piperazin-1-ylethyl)phenol
CID 117458585
2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol
CID 117390249
1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine
CID 117434676
3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 117400395
3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol
CID 84800713
1-[(2-methoxy-3,4-dimethylphenyl)methyl]piperazine
CID 59161326
1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine
CID 117482052
1-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine
CID 3437314
1-[(5-chloro-3-ethyl-2-methoxyphenyl)methyl]piperazine
CID 117425714
6-fluoro-2-methoxy-3-(piperazin-1-ylmethyl)phenol
CID 117353436
1-[(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazine
CID 117475519

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol?
The IUPAC name of 4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol (CID 117458546) is 4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol.
What is the SMILES notation for 4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol?
The canonical SMILES for 4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol is COc1c(C)c(Cl)c(C)c(CN2CCNCC2)c1O.
What is the InChIKey of 4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol?
The InChIKey is FZZRGWNZCNXOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-9-11(8-17-6-4-16-5-7-17)13(18)14(19-3)10(2)12(9)15/h16,18H,4-8H2,1-3H3.
What are the key properties of 4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol?
4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol has a molecular weight of 284.79 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol is sourced from PubChem (CID 117458546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).