1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine

C18H29ClN2 — CID 106870372

IUPAC1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine
SMILESCc1ccc(CN2CC(CC(C)C)NCC2(C)C)c(Cl)c1
InChIInChI=1S/C18H29ClN2/c1-13(2)8-16-11-21(18(4,5)12-20-16)10-15-7-6-14(3)9-17(15)19/h6-7,9,13,16,20H,8,10-12H2,1-5H3
InChIKeyKXUGRRKBIOLRNW-UHFFFAOYSA-N
MW308.90 g/mol
LogP4.25
Rot. Bonds4

About 1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine

1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine (PubChem CID 106870372) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine
PubChem CID106870372
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC Name1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine
SMILESCc1ccc(CN2CC(CC(C)C)NCC2(C)C)c(Cl)c1
InChIInChI=1S/C18H29ClN2/c1-13(2)8-16-11-21(18(4,5)12-20-16)10-15-7-6-14(3)9-17(15)19/h6-7,9,13,16,20H,8,10-12H2,1-5H3
InChIKeyKXUGRRKBIOLRNW-UHFFFAOYSA-N
XLogP4.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.90
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine
CID 64848563
1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpiperazine
CID 106864175
2,2-dimethyl-5-(2-methylpropyl)-1-[(1-methylpyrazol-3-yl)methyl]piperazine
CID 82870890
1-[(1-ethylpyrazol-4-yl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine
CID 64848565
1-[(2,5-dichlorophenyl)methyl]-2,2,5-trimethylpiperazine
CID 65317746
1-[(2-chloro-5-fluorophenyl)methyl]-2,2-dimethyl-5-propan-2-ylpiperazine
CID 102620634
1-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-2,2-dimethylpiperazine
CID 102862525
2,2-dimethyl-1-(2-methylpentyl)-5-(2-methylpropyl)piperazine
CID 64849914
1-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
CID 64869391
5-ethyl-2,2-dimethyl-1-[(2-methylphenyl)methyl]piperazine
CID 64843913
1-[(2-chlorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine
CID 64860914
1-[(2-chloro-4-fluorophenyl)methyl]-2,5-diethyl-2-methylpiperazine
CID 64843141

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine (CID 106870372) is 1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine is Cc1ccc(CN2CC(CC(C)C)NCC2(C)C)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine?
The InChIKey is KXUGRRKBIOLRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-13(2)8-16-11-21(18(4,5)12-20-16)10-15-7-6-14(3)9-17(15)19/h6-7,9,13,16,20H,8,10-12H2,1-5H3.
What are the key properties of 1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine?
1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine has a molecular weight of 308.90 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine is sourced from PubChem (CID 106870372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).