4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol

C13H19BrN2O3 — CID 120962889

IUPAC4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
SMILESCOc1cc(Br)c(CNCC2CNCC2O)cc1O
InChIInChI=1S/C13H19BrN2O3/c1-19-13-3-10(14)8(2-11(13)17)4-15-5-9-6-16-7-12(9)18/h2-3,9,12,15-18H,4-7H2,1H3
InChIKeyDJYSMBIPLIVQKR-UHFFFAOYSA-N
MW331.21 g/mol
LogP0.83
Rot. Bonds5

About 4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol

4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol (PubChem CID 120962889) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
PubChem CID120962889
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
SMILESCOc1cc(Br)c(CNCC2CNCC2O)cc1O
InChIInChI=1S/C13H19BrN2O3/c1-19-13-3-10(14)8(2-11(13)17)4-15-5-9-6-16-7-12(9)18/h2-3,9,12,15-18H,4-7H2,1H3
InChIKeyDJYSMBIPLIVQKR-UHFFFAOYSA-N
XLogP0.83
TPSA73.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962257
4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120963107
4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962721
4-[[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962845
4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962614
4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962135
4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963112
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963056
4-bromo-5-(hydroxymethyl)-2-methoxyphenol
CID 637415
5-bromo-2-methoxy-4-[(2-methoxyethylamino)methyl]phenol
CID 115625537
4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962016
5-bromo-4-[(hydroxyamino)methyl]-2-methoxyphenol
CID 117372651

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of 4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol (CID 120962889) is 4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol is COc1cc(Br)c(CNCC2CNCC2O)cc1O.
What is the InChIKey of 4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is DJYSMBIPLIVQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-19-13-3-10(14)8(2-11(13)17)4-15-5-9-6-16-7-12(9)18/h2-3,9,12,15-18H,4-7H2,1H3.
What are the key properties of 4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol?
4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 331.21 g/mol, XLogP of 0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromo-5-hydroxy-4-methoxyphenyl)methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 120962889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).