1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine

C16H25BrN2O — CID 65326018

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine
SMILESCCC(C)N1CCN(Cc2cc(OC)ccc2Br)CC1
InChIInChI=1S/C16H25BrN2O/c1-4-13(2)19-9-7-18(8-10-19)12-14-11-15(20-3)5-6-16(14)17/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyNPTOGPNFQGRGED-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.37
Rot. Bonds5

About 1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine

1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine (PubChem CID 65326018) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine
PubChem CID65326018
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine
SMILESCCC(C)N1CCN(Cc2cc(OC)ccc2Br)CC1
InChIInChI=1S/C16H25BrN2O/c1-4-13(2)19-9-7-18(8-10-19)12-14-11-15(20-3)5-6-16(14)17/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyNPTOGPNFQGRGED-UHFFFAOYSA-N
XLogP3.37
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-butan-2-yl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 764461
2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile
CID 65323423
2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 65327008
1-butan-2-yl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 3150606
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77065238
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-ol
CID 111489429
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 65322923
1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 65330873
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 787037
1-[(2-bromo-5-methoxyphenyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115305379
1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine
CID 62772303

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine (CID 65326018) is 1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine is CCC(C)N1CCN(Cc2cc(OC)ccc2Br)CC1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine?
The InChIKey is NPTOGPNFQGRGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-4-13(2)19-9-7-18(8-10-19)12-14-11-15(20-3)5-6-16(14)17/h5-6,11,13H,4,7-10,12H2,1-3H3.
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine?
1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine has a molecular weight of 341.29 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine is sourced from PubChem (CID 65326018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).