benzyl-[(2-bromo-4,5-dimethoxyphenyl)methyl]-(2-hydroxyethyl)azanium

C18H23BrNO3+ — CID 7442845

IUPACbenzyl-[(2-bromo-4,5-dimethoxyphenyl)methyl]-(2-hydroxyethyl)azanium
SMILESCOc1cc(Br)c(C[NH+](CCO)Cc2ccccc2)cc1OC
InChIInChI=1S/C18H22BrNO3/c1-22-17-10-15(16(19)11-18(17)23-2)13-20(8-9-21)12-14-6-4-3-5-7-14/h3-7,10-11,21H,8-9,12-13H2,1-2H3/p+1
InChIKeyRMTGNKDNNKUNIJ-UHFFFAOYSA-O
MW381.29 g/mol
LogP2.04
Rot. Bonds8

About benzyl-[(2-bromo-4,5-dimethoxyphenyl)methyl]-(2-hydroxyethyl)azanium

benzyl-[(2-bromo-4,5-dimethoxyphenyl)methyl]-(2-hydroxyethyl)azanium (PubChem CID 7442845) has the molecular formula C18H23BrNO3+ and a molecular weight of 381.29 g/mol. Its IUPAC name is benzyl-[(2-bromo-4,5-dimethoxyphenyl)methyl]-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Namebenzyl-[(2-bromo-4,5-dimethoxyphenyl)methyl]-(2-hydroxyethyl)azanium
PubChem CID7442845
Molecular FormulaC18H23BrNO3+
Molecular Weight381.29 g/mol
Exact Mass380.09
IUPAC Namebenzyl-[(2-bromo-4,5-dimethoxyphenyl)methyl]-(2-hydroxyethyl)azanium
SMILESCOc1cc(Br)c(C[NH+](CCO)Cc2ccccc2)cc1OC
InChIInChI=1S/C18H22BrNO3/c1-22-17-10-15(16(19)11-18(17)23-2)13-20(8-9-21)12-14-6-4-3-5-7-14/h3-7,10-11,21H,8-9,12-13H2,1-2H3/p+1
InChIKeyRMTGNKDNNKUNIJ-UHFFFAOYSA-O
XLogP2.04
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(2-bromo-4,5-dimethoxyphenyl)methyl]-(2-hydroxyethyl)azanium?
The IUPAC name of benzyl-[(2-bromo-4,5-dimethoxyphenyl)methyl]-(2-hydroxyethyl)azanium (CID 7442845) is benzyl-[(2-bromo-4,5-dimethoxyphenyl)methyl]-(2-hydroxyethyl)azanium.
What is the SMILES notation for benzyl-[(2-bromo-4,5-dimethoxyphenyl)methyl]-(2-hydroxyethyl)azanium?
The canonical SMILES for benzyl-[(2-bromo-4,5-dimethoxyphenyl)methyl]-(2-hydroxyethyl)azanium is COc1cc(Br)c(C[NH+](CCO)Cc2ccccc2)cc1OC.
What is the InChIKey of benzyl-[(2-bromo-4,5-dimethoxyphenyl)methyl]-(2-hydroxyethyl)azanium?
The InChIKey is RMTGNKDNNKUNIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22BrNO3/c1-22-17-10-15(16(19)11-18(17)23-2)13-20(8-9-21)12-14-6-4-3-5-7-14/h3-7,10-11,21H,8-9,12-13H2,1-2H3/p+1.
What are the key properties of benzyl-[(2-bromo-4,5-dimethoxyphenyl)methyl]-(2-hydroxyethyl)azanium?
benzyl-[(2-bromo-4,5-dimethoxyphenyl)methyl]-(2-hydroxyethyl)azanium has a molecular weight of 381.29 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2-bromo-4,5-dimethoxyphenyl)methyl]-(2-hydroxyethyl)azanium is sourced from PubChem (CID 7442845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).