3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine

C16H25ClN2 — CID 106870295

IUPAC3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine
SMILESCc1ccc(CN2CCNC(C(C)(C)C)C2)c(Cl)c1
InChIInChI=1S/C16H25ClN2/c1-12-5-6-13(14(17)9-12)10-19-8-7-18-15(11-19)16(2,3)4/h5-6,9,15,18H,7-8,10-11H2,1-4H3
InChIKeyWKIPETPWXFLHMU-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.47
Rot. Bonds2

About 3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine

3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine (PubChem CID 106870295) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine
PubChem CID106870295
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine
SMILESCc1ccc(CN2CCNC(C(C)(C)C)C2)c(Cl)c1
InChIInChI=1S/C16H25ClN2/c1-12-5-6-13(14(17)9-12)10-19-8-7-18-15(11-19)16(2,3)4/h5-6,9,15,18H,7-8,10-11H2,1-4H3
InChIKeyWKIPETPWXFLHMU-UHFFFAOYSA-N
XLogP3.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-1-[(2,5-dimethylphenyl)methyl]piperazine
CID 64834227
3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 64870113
(3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine
CID 103885703
1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine
CID 113471566
[1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 106865716
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperazine
CID 121478180
3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine
CID 106869928
3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane
CID 64948853
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-3-yl]ethanol
CID 106869306
1-[(2-chloro-4-methylphenyl)methyl]-3-ethyl-3-methylpiperazine
CID 106870298
3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 102669366
2-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]ethanamine
CID 106864116

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine?
The IUPAC name of 3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine (CID 106870295) is 3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine.
What is the SMILES notation for 3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine?
The canonical SMILES for 3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine is Cc1ccc(CN2CCNC(C(C)(C)C)C2)c(Cl)c1.
What is the InChIKey of 3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine?
The InChIKey is WKIPETPWXFLHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-12-5-6-13(14(17)9-12)10-19-8-7-18-15(11-19)16(2,3)4/h5-6,9,15,18H,7-8,10-11H2,1-4H3.
What are the key properties of 3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine?
3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine has a molecular weight of 280.84 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]piperazine is sourced from PubChem (CID 106870295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).