1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium

C18H22BrN2O+ — CID 6968377

IUPAC1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
SMILESCOc1ccccc1N1CC[NH+](Cc2cccc(Br)c2)CC1
InChIInChI=1S/C18H21BrN2O/c1-22-18-8-3-2-7-17(18)21-11-9-20(10-12-21)14-15-5-4-6-16(19)13-15/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyAXRFHVSJXDUWGD-UHFFFAOYSA-O
MW362.29 g/mol
LogP2.36
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium

1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium (PubChem CID 6968377) has the molecular formula C18H22BrN2O+ and a molecular weight of 362.29 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
PubChem CID6968377
Molecular FormulaC18H22BrN2O+
Molecular Weight362.29 g/mol
Exact Mass361.09
IUPAC Name1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
SMILESCOc1ccccc1N1CC[NH+](Cc2cccc(Br)c2)CC1
InChIInChI=1S/C18H21BrN2O/c1-22-18-8-3-2-7-17(18)21-11-9-20(10-12-21)14-15-5-4-6-16(19)13-15/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyAXRFHVSJXDUWGD-UHFFFAOYSA-O
XLogP2.36
TPSA16.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8687208
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium
CID 6940058
1-[(5-bromofuran-2-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6982995
1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755004
1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6940003
1-(2-methoxyphenyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium
CID 6928637
N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline
CID 7440843
4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol
CID 7028467

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium (CID 6968377) is 1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium is COc1ccccc1N1CC[NH+](Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium?
The InChIKey is AXRFHVSJXDUWGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21BrN2O/c1-22-18-8-3-2-7-17(18)21-11-9-20(10-12-21)14-15-5-4-6-16(19)13-15/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of 1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium?
1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium has a molecular weight of 362.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 6968377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).