5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol

C14H22BrNO3 — CID 111122783

IUPAC5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol
SMILESCCC(O)(CC)CNCc1cc(OC)c(O)cc1Br
InChIInChI=1S/C14H22BrNO3/c1-4-14(18,5-2)9-16-8-10-6-13(19-3)12(17)7-11(10)15/h6-7,16-18H,4-5,8-9H2,1-3H3
InChIKeyYEVDYHNPHKSHHB-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.80
Rot. Bonds7

About 5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol

5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol (PubChem CID 111122783) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is 5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol
PubChem CID111122783
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol
SMILESCCC(O)(CC)CNCc1cc(OC)c(O)cc1Br
InChIInChI=1S/C14H22BrNO3/c1-4-14(18,5-2)9-16-8-10-6-13(19-3)12(17)7-11(10)15/h6-7,16-18H,4-5,8-9H2,1-3H3
InChIKeyYEVDYHNPHKSHHB-UHFFFAOYSA-N
XLogP2.80
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[(hydroxyamino)methyl]-2-methoxyphenol
CID 117372651
5-bromo-2-methoxy-4-[(2-methoxyethylamino)methyl]phenol
CID 115625537
5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol
CID 111122786
5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol
CID 111579393
4-(aminooxymethyl)-5-bromo-2-methoxyphenol
CID 117372670
5-bromo-4-(2-hydroxypropyl)-2-methoxyphenol
CID 117406460
4-bromo-5-(hydroxymethyl)-2-methoxyphenol
CID 637415
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538635
4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962889
4-amino-N-[(2-bromo-4-hydroxy-5-methoxyphenyl)methyl]benzenesulfonamide
CID 68817319
4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol
CID 22081240
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol?
The IUPAC name of 5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol (CID 111122783) is 5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol?
The canonical SMILES for 5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol is CCC(O)(CC)CNCc1cc(OC)c(O)cc1Br.
What is the InChIKey of 5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol?
The InChIKey is YEVDYHNPHKSHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-4-14(18,5-2)9-16-8-10-6-13(19-3)12(17)7-11(10)15/h6-7,16-18H,4-5,8-9H2,1-3H3.
What are the key properties of 5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol?
5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol has a molecular weight of 332.24 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol is sourced from PubChem (CID 111122783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).