4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol

C15H23BrN2O2 — CID 114960179

IUPAC4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(CN2CCC(C)C(CN)C2)cc(Br)c1O
InChIInChI=1S/C15H23BrN2O2/c1-10-3-4-18(9-12(10)7-17)8-11-5-13(16)15(19)14(6-11)20-2/h5-6,10,12,19H,3-4,7-9,17H2,1-2H3
InChIKeyLLGVPILXLUJDHE-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.58
Rot. Bonds4

About 4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol

4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol (PubChem CID 114960179) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol.

Molecular Properties

Compound Name4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol
PubChem CID114960179
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(CN2CCC(C)C(CN)C2)cc(Br)c1O
InChIInChI=1S/C15H23BrN2O2/c1-10-3-4-18(9-12(10)7-17)8-11-5-13(16)15(19)14(6-11)20-2/h5-6,10,12,19H,3-4,7-9,17H2,1-2H3
InChIKeyLLGVPILXLUJDHE-UHFFFAOYSA-N
XLogP2.58
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-6-methoxy-4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenol
CID 102677741
[1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 114959871
2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol
CID 110022595
2-bromo-6-methoxy-4-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 63263660
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol
CID 82983196
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2-bromo-6-methoxyphenol
CID 82964358
(3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 783278
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 65056254
2-bromo-4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methoxyphenol
CID 30842642
4-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-bromo-6-methoxyphenol
CID 79986347
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65053978
2-bromo-6-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenol
CID 82983263

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol?
The IUPAC name of 4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol (CID 114960179) is 4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol.
What is the SMILES notation for 4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol?
The canonical SMILES for 4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol is COc1cc(CN2CCC(C)C(CN)C2)cc(Br)c1O.
What is the InChIKey of 4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol?
The InChIKey is LLGVPILXLUJDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-10-3-4-18(9-12(10)7-17)8-11-5-13(16)15(19)14(6-11)20-2/h5-6,10,12,19H,3-4,7-9,17H2,1-2H3.
What are the key properties of 4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol?
4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol has a molecular weight of 343.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol is sourced from PubChem (CID 114960179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).