1-[[1-(bromomethyl)cyclobutyl]methyl]-4-(4-methoxyphenyl)piperazine

C17H25BrN2O — CID 65009570

IUPAC1-[[1-(bromomethyl)cyclobutyl]methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(CC3(CBr)CCC3)CC2)cc1
InChIInChI=1S/C17H25BrN2O/c1-21-16-5-3-15(4-6-16)20-11-9-19(10-12-20)14-17(13-18)7-2-8-17/h3-6H,2,7-14H2,1H3
InChIKeyXROUXTFEFUWOTD-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.38
Rot. Bonds5

About 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-(4-methoxyphenyl)piperazine

1-[[1-(bromomethyl)cyclobutyl]methyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 65009570) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclobutyl]methyl]-4-(4-methoxyphenyl)piperazine
PubChem CID65009570
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name1-[[1-(bromomethyl)cyclobutyl]methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(CC3(CBr)CCC3)CC2)cc1
InChIInChI=1S/C17H25BrN2O/c1-21-16-5-3-15(4-6-16)20-11-9-19(10-12-20)14-17(13-18)7-2-8-17/h3-6H,2,7-14H2,1H3
InChIKeyXROUXTFEFUWOTD-UHFFFAOYSA-N
XLogP3.38
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclopropan-1-amine
CID 65458650
1-(4-methoxyphenyl)-4-(2-piperidin-1-ylethyl)piperazine
CID 1439447
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846
1-(4-methoxyphenyl)piperidine
CID 10130315
ethane;ethene;1-(4-methoxyphenyl)piperidine
CID 144518047
1-[[1-(bromomethyl)cyclopentyl]methyl]azetidine
CID 130548196
1-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 15527072
1-cyclopropyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine
CID 63913419
1-(4-methoxyphenyl)-4-sulfanylpiperazine;propane
CID 142914389
N-ethyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 62425678
4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-amine;hydrochloride
CID 68547015

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-(4-methoxyphenyl)piperazine (CID 65009570) is 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(CC3(CBr)CCC3)CC2)cc1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is XROUXTFEFUWOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-21-16-5-3-15(4-6-16)20-11-9-19(10-12-20)14-17(13-18)7-2-8-17/h3-6H,2,7-14H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-(4-methoxyphenyl)piperazine?
1-[[1-(bromomethyl)cyclobutyl]methyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 353.30 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclobutyl]methyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 65009570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).