1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine

C16H23BrN2O — CID 65325766

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine
SMILESCOc1ccc(Br)c(CN2CCNC(C)(C3CC3)C2)c1
InChIInChI=1S/C16H23BrN2O/c1-16(13-3-4-13)11-19(8-7-18-16)10-12-9-14(20-2)5-6-15(12)17/h5-6,9,13,18H,3-4,7-8,10-11H2,1-2H3
InChIKeyZHXCTYSAGTXQAJ-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.03
Rot. Bonds4

About 1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine

1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine (PubChem CID 65325766) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine
PubChem CID65325766
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine
SMILESCOc1ccc(Br)c(CN2CCNC(C)(C3CC3)C2)c1
InChIInChI=1S/C16H23BrN2O/c1-16(13-3-4-13)11-19(8-7-18-16)10-12-9-14(20-2)5-6-15(12)17/h5-6,9,13,18H,3-4,7-8,10-11H2,1-2H3
InChIKeyZHXCTYSAGTXQAJ-UHFFFAOYSA-N
XLogP3.03
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpiperazine
CID 64955002
1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane
CID 64872279
1-[(2,5-dimethoxyphenyl)methyl]-3,3-dimethylpiperazine
CID 82303802
(3R)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperazine
CID 113345867
3-[(2-bromo-5-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314259
4-[(2-bromo-5-methoxyphenyl)methyl]-2,2,6,6-tetramethylmorpholine
CID 102745320
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65323230
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine
CID 66196775
1-[(2-bromo-5-methoxyphenyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115305379

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine (CID 65325766) is 1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine is COc1ccc(Br)c(CN2CCNC(C)(C3CC3)C2)c1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine?
The InChIKey is ZHXCTYSAGTXQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-16(13-3-4-13)11-19(8-7-18-16)10-12-9-14(20-2)5-6-15(12)17/h5-6,9,13,18H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine?
1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine has a molecular weight of 339.28 g/mol, XLogP of 3.03, 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]-3-cyclopropyl-3-methylpiperazine is sourced from PubChem (CID 65325766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).