1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine

C15H22BrN3O — CID 66196775

IUPAC1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine
SMILESCOc1ccc(Br)c(CN2CC(N3CCNCC3)C2)c1
InChIInChI=1S/C15H22BrN3O/c1-20-14-2-3-15(16)12(8-14)9-18-10-13(11-18)19-6-4-17-5-7-19/h2-3,8,13,17H,4-7,9-11H2,1H3
InChIKeyKFTSOCFJIFJKLJ-UHFFFAOYSA-N
MW340.27 g/mol
LogP1.55
Rot. Bonds4

About 1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine

1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine (PubChem CID 66196775) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is 1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine.

Molecular Properties

Compound Name1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine
PubChem CID66196775
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine
SMILESCOc1ccc(Br)c(CN2CC(N3CCNCC3)C2)c1
InChIInChI=1S/C15H22BrN3O/c1-20-14-2-3-15(16)12(8-14)9-18-10-13(11-18)19-6-4-17-5-7-19/h2-3,8,13,17H,4-7,9-11H2,1H3
InChIKeyKFTSOCFJIFJKLJ-UHFFFAOYSA-N
XLogP1.55
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79174330
1-[(2-bromo-5-methoxyphenyl)methyl]-2-methylpiperazine
CID 65323068
6-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682194
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 65330873
2-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65326747
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864
4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane
CID 65326119

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine?
The IUPAC name of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine (CID 66196775) is 1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine.
What is the SMILES notation for 1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine?
The canonical SMILES for 1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine is COc1ccc(Br)c(CN2CC(N3CCNCC3)C2)c1.
What is the InChIKey of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine?
The InChIKey is KFTSOCFJIFJKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-20-14-2-3-15(16)12(8-14)9-18-10-13(11-18)19-6-4-17-5-7-19/h2-3,8,13,17H,4-7,9-11H2,1H3.
What are the key properties of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine?
1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine has a molecular weight of 340.27 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine is sourced from PubChem (CID 66196775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).