5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol

C14H21BrN2O2 — CID 120780657

IUPAC5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol
SMILESCOc1cc(Br)c(CN2CCC(C)(CN)C2)cc1O
InChIInChI=1S/C14H21BrN2O2/c1-14(8-16)3-4-17(9-14)7-10-5-12(18)13(19-2)6-11(10)15/h5-6,18H,3-4,7-9,16H2,1-2H3
InChIKeyHXHPADHDJADTNY-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.33
Rot. Bonds4

About 5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol

5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol (PubChem CID 120780657) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol.

Molecular Properties

Compound Name5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol
PubChem CID120780657
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol
SMILESCOc1cc(Br)c(CN2CCC(C)(CN)C2)cc1O
InChIInChI=1S/C14H21BrN2O2/c1-14(8-16)3-4-17(9-14)7-10-5-12(18)13(19-2)6-11(10)15/h5-6,18H,3-4,7-9,16H2,1-2H3
InChIKeyHXHPADHDJADTNY-UHFFFAOYSA-N
XLogP2.33
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol?
The IUPAC name of 5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol (CID 120780657) is 5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol.
What is the SMILES notation for 5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol?
The canonical SMILES for 5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol is COc1cc(Br)c(CN2CCC(C)(CN)C2)cc1O.
What is the InChIKey of 5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol?
The InChIKey is HXHPADHDJADTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-14(8-16)3-4-17(9-14)7-10-5-12(18)13(19-2)6-11(10)15/h5-6,18H,3-4,7-9,16H2,1-2H3.
What are the key properties of 5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol?
5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol has a molecular weight of 329.24 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol is sourced from PubChem (CID 120780657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).