1-[(2-bromo-5-methoxyphenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine

C17H25BrN2O — CID 65331384

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine
SMILESCOc1ccc(Br)c(CN2CC(C)(C)NCC2C2CC2)c1
InChIInChI=1S/C17H25BrN2O/c1-17(2)11-20(16(9-19-17)12-4-5-12)10-13-8-14(21-3)6-7-15(13)18/h6-8,12,16,19H,4-5,9-11H2,1-3H3
InChIKeyKBQDMSGQWIENSH-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.42
Rot. Bonds4

About 1-[(2-bromo-5-methoxyphenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine

1-[(2-bromo-5-methoxyphenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine (PubChem CID 65331384) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine
PubChem CID65331384
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine
SMILESCOc1ccc(Br)c(CN2CC(C)(C)NCC2C2CC2)c1
InChIInChI=1S/C17H25BrN2O/c1-17(2)11-20(16(9-19-17)12-4-5-12)10-13-8-14(21-3)6-7-15(13)18/h6-8,12,16,19H,4-5,9-11H2,1-3H3
InChIKeyKBQDMSGQWIENSH-UHFFFAOYSA-N
XLogP3.42
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727810
2-cyclopropyl-1-[(2,5-dichlorophenyl)methyl]-5,5-dimethylpiperazine
CID 65317510
1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine
CID 65325766
2-cyclopropyl-1-[(3,5-difluorophenyl)methyl]-5,5-dimethylpiperazine
CID 105409978
2-cyclopropyl-1-[(3,4-difluorophenyl)methyl]-5,5-dimethylpiperazine
CID 82925014
1-[(2-bromo-5-methoxyphenyl)methyl]-2-methylpiperazine
CID 65323068
1-[(2,4-dimethoxyphenyl)methyl]-2-ethyl-5,5-dimethylpiperazine
CID 64941015
1-[(3-chlorophenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine
CID 64838558
1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropylpiperazine-2,5-dione
CID 65331613
4-[(2-bromo-5-methoxyphenyl)methyl]-2,2,6,6-tetramethylmorpholine
CID 102745320
[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 65326810
5-[(2-bromo-5-methoxyphenyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209340

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine (CID 65331384) is 1-[(2-bromo-5-methoxyphenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine is COc1ccc(Br)c(CN2CC(C)(C)NCC2C2CC2)c1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine?
The InChIKey is KBQDMSGQWIENSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-17(2)11-20(16(9-19-17)12-4-5-12)10-13-8-14(21-3)6-7-15(13)18/h6-8,12,16,19H,4-5,9-11H2,1-3H3.
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine?
1-[(2-bromo-5-methoxyphenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine has a molecular weight of 353.30 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine is sourced from PubChem (CID 65331384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).