5-tert-butyl-1-[(2-chloro-6-methoxyphenyl)methyl]-2-methylpiperazine

C17H27ClN2O — CID 103293535

IUPAC5-tert-butyl-1-[(2-chloro-6-methoxyphenyl)methyl]-2-methylpiperazine
SMILESCOc1cccc(Cl)c1CN1CC(C(C)(C)C)NCC1C
InChIInChI=1S/C17H27ClN2O/c1-12-9-19-16(17(2,3)4)11-20(12)10-13-14(18)7-6-8-15(13)21-5/h6-8,12,16,19H,9-11H2,1-5H3
InChIKeyXUCQBGYEZBMEIB-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.56
Rot. Bonds3

About 5-tert-butyl-1-[(2-chloro-6-methoxyphenyl)methyl]-2-methylpiperazine

5-tert-butyl-1-[(2-chloro-6-methoxyphenyl)methyl]-2-methylpiperazine (PubChem CID 103293535) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 5-tert-butyl-1-[(2-chloro-6-methoxyphenyl)methyl]-2-methylpiperazine.

Molecular Properties

Compound Name5-tert-butyl-1-[(2-chloro-6-methoxyphenyl)methyl]-2-methylpiperazine
PubChem CID103293535
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name5-tert-butyl-1-[(2-chloro-6-methoxyphenyl)methyl]-2-methylpiperazine
SMILESCOc1cccc(Cl)c1CN1CC(C(C)(C)C)NCC1C
InChIInChI=1S/C17H27ClN2O/c1-12-9-19-16(17(2,3)4)11-20(12)10-13-14(18)7-6-8-15(13)21-5/h6-8,12,16,19H,9-11H2,1-5H3
InChIKeyXUCQBGYEZBMEIB-UHFFFAOYSA-N
XLogP3.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-1-[(2-chlorophenyl)methyl]-2-methylpiperazine
CID 64842975
5-tert-butyl-1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpiperazine
CID 102620665
1-[(2,6-dichlorophenyl)methyl]-2-methyl-5-(2-methylpropyl)piperazine
CID 64843790
5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115884014
1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine
CID 103293533
5-tert-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methylpiperazine
CID 64930181
5-ethyl-1-[(2-methoxyphenyl)methyl]-2-methylpiperazine
CID 64840938
1-[(2-bromo-4-fluorophenyl)methyl]-5-tert-butyl-2-methylpiperazine
CID 64843561
1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpiperazine
CID 64846377
1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpiperidin-3-amine
CID 104816746
1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 113456615
N-[[1-[(2-chloro-6-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-2-methylpropan-2-amine
CID 103292689

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[(2-chloro-6-methoxyphenyl)methyl]-2-methylpiperazine?
The IUPAC name of 5-tert-butyl-1-[(2-chloro-6-methoxyphenyl)methyl]-2-methylpiperazine (CID 103293535) is 5-tert-butyl-1-[(2-chloro-6-methoxyphenyl)methyl]-2-methylpiperazine.
What is the SMILES notation for 5-tert-butyl-1-[(2-chloro-6-methoxyphenyl)methyl]-2-methylpiperazine?
The canonical SMILES for 5-tert-butyl-1-[(2-chloro-6-methoxyphenyl)methyl]-2-methylpiperazine is COc1cccc(Cl)c1CN1CC(C(C)(C)C)NCC1C.
What is the InChIKey of 5-tert-butyl-1-[(2-chloro-6-methoxyphenyl)methyl]-2-methylpiperazine?
The InChIKey is XUCQBGYEZBMEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-12-9-19-16(17(2,3)4)11-20(12)10-13-14(18)7-6-8-15(13)21-5/h6-8,12,16,19H,9-11H2,1-5H3.
What are the key properties of 5-tert-butyl-1-[(2-chloro-6-methoxyphenyl)methyl]-2-methylpiperazine?
5-tert-butyl-1-[(2-chloro-6-methoxyphenyl)methyl]-2-methylpiperazine has a molecular weight of 310.87 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[(2-chloro-6-methoxyphenyl)methyl]-2-methylpiperazine is sourced from PubChem (CID 103293535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).