2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol

C14H20BrNO3 — CID 110022595

IUPAC2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cc(CN2CCC(C(C)O)C2)cc(Br)c1O
InChIInChI=1S/C14H20BrNO3/c1-9(17)11-3-4-16(8-11)7-10-5-12(15)14(18)13(6-10)19-2/h5-6,9,11,17-18H,3-4,7-8H2,1-2H3
InChIKeyRGUQPDFWAZDPES-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.37
Rot. Bonds4

About 2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol

2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol (PubChem CID 110022595) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol
PubChem CID110022595
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cc(CN2CCC(C(C)O)C2)cc(Br)c1O
InChIInChI=1S/C14H20BrNO3/c1-9(17)11-3-4-16(8-11)7-10-5-12(15)14(18)13(6-10)19-2/h5-6,9,11,17-18H,3-4,7-8H2,1-2H3
InChIKeyRGUQPDFWAZDPES-UHFFFAOYSA-N
XLogP2.37
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.37
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
4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol
CID 114960179
2-bromo-6-methoxy-4-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 63263660
(1R)-1-[(3R)-1-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]piperidin-3-yl]ethanol
CID 97347438
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
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65053978
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 82956689
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
2-bromo-6-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenol
CID 82983263
(3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 783278

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol (CID 110022595) is 2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol is COc1cc(CN2CCC(C(C)O)C2)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol?
The InChIKey is RGUQPDFWAZDPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-9(17)11-3-4-16(8-11)7-10-5-12(15)14(18)13(6-10)19-2/h5-6,9,11,17-18H,3-4,7-8H2,1-2H3.
What are the key properties of 2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol?
2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol has a molecular weight of 330.22 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol is sourced from PubChem (CID 110022595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).