1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine

C21H27BrN2O — CID 172648119

IUPAC1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(Cc2cccc(OCc3ccccc3)c2Br)CC1
InChIInChI=1S/C21H27BrN2O/c1-17(2)24-13-11-23(12-14-24)15-19-9-6-10-20(21(19)22)25-16-18-7-4-3-5-8-18/h3-10,17H,11-16H2,1-2H3
InChIKeyCTVZBZDMDULELD-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.55
Rot. Bonds6

About 1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine

1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine (PubChem CID 172648119) has the molecular formula C21H27BrN2O and a molecular weight of 403.36 g/mol. Its IUPAC name is 1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine
PubChem CID172648119
Molecular FormulaC21H27BrN2O
Molecular Weight403.36 g/mol
Exact Mass402.13
IUPAC Name1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(Cc2cccc(OCc3ccccc3)c2Br)CC1
InChIInChI=1S/C21H27BrN2O/c1-17(2)24-13-11-23(12-14-24)15-19-9-6-10-20(21(19)22)25-16-18-7-4-3-5-8-18/h3-10,17H,11-16H2,1-2H3
InChIKeyCTVZBZDMDULELD-UHFFFAOYSA-N
XLogP4.55
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 172648016
1-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl]pyrrolidine
CID 176513537
1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine
CID 171934418
(6-bromo-2-methyl-3-phenylmethoxyphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 171369307
1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine
CID 4529785
1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid
CID 20840153
1-[(2,3-difluorophenyl)methyl]-4-propan-2-ylpiperazine
CID 170657560
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62312271
3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridin-2-amine
CID 62472253
N-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanesulfonamide
CID 70726913
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
1-propan-2-yl-4-[2-(pyrrolidin-1-ylmethyl)phenoxy]piperidine
CID 142661887

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine (CID 172648119) is 1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(Cc2cccc(OCc3ccccc3)c2Br)CC1.
What is the InChIKey of 1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine?
The InChIKey is CTVZBZDMDULELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O/c1-17(2)24-13-11-23(12-14-24)15-19-9-6-10-20(21(19)22)25-16-18-7-4-3-5-8-18/h3-10,17H,11-16H2,1-2H3.
What are the key properties of 1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine?
1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine has a molecular weight of 403.36 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 172648119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).