1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine

C16H25ClN2O2 — CID 117497936

IUPAC1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine
SMILESCOc1c(Cl)cc(CN2CCNCC2)c(C(C)C)c1OC
InChIInChI=1S/C16H25ClN2O2/c1-11(2)14-12(10-19-7-5-18-6-8-19)9-13(17)15(20-3)16(14)21-4/h9,11,18H,5-8,10H2,1-4H3
InChIKeyNRJWNKJELCYHNZ-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.89
Rot. Bonds5

About 1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine

1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine (PubChem CID 117497936) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine
PubChem CID117497936
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine
SMILESCOc1c(Cl)cc(CN2CCNCC2)c(C(C)C)c1OC
InChIInChI=1S/C16H25ClN2O2/c1-11(2)14-12(10-19-7-5-18-6-8-19)9-13(17)15(20-3)16(14)21-4/h9,11,18H,5-8,10H2,1-4H3
InChIKeyNRJWNKJELCYHNZ-UHFFFAOYSA-N
XLogP2.89
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chloro-3-fluoro-2,4-dimethoxyphenyl)methyl]piperazine
CID 117466502
1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine
CID 117434676
1-[2-(5-chloro-3,4-dimethoxy-2-methylphenyl)ethyl]piperazine
CID 117481369
1-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine
CID 3437314
1-[(5-chloro-3-ethyl-2-methoxyphenyl)methyl]piperazine
CID 117425714
1-[(2-chloro-4-methoxyphenyl)methyl]piperazine
CID 5037695
1-[(2-chloro-5-methoxy-4-methylphenyl)methyl]piperazine
CID 117390256
1-[(4-methoxy-3-methyl-5-propan-2-ylphenyl)methyl]piperazine
CID 117411213
5-chloro-2-methoxy-4-(piperazin-1-ylmethyl)phenol
CID 117395379
1-[(3-chloro-2-fluoro-5-methoxyphenyl)methyl]piperazine
CID 117400621
1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine
CID 117429286
1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine
CID 117395462

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine?
The IUPAC name of 1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine (CID 117497936) is 1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine is COc1c(Cl)cc(CN2CCNCC2)c(C(C)C)c1OC.
What is the InChIKey of 1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine?
The InChIKey is NRJWNKJELCYHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-11(2)14-12(10-19-7-5-18-6-8-19)9-13(17)15(20-3)16(14)21-4/h9,11,18H,5-8,10H2,1-4H3.
What are the key properties of 1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine?
1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine has a molecular weight of 312.84 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine is sourced from PubChem (CID 117497936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).