4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

C13H17BrN2O2 — CID 103872705

IUPAC4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
SMILESCN1CCC(CNC(=O)c2ccc(Br)c(O)c2)C1
InChIInChI=1S/C13H17BrN2O2/c1-16-5-4-9(8-16)7-15-13(18)10-2-3-11(14)12(17)6-10/h2-3,6,9,17H,4-5,7-8H2,1H3,(H,15,18)
InChIKeyVWTOJGWDVJUODQ-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.84
Rot. Bonds3

About 4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide (PubChem CID 103872705) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
PubChem CID103872705
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
SMILESCN1CCC(CNC(=O)c2ccc(Br)c(O)c2)C1
InChIInChI=1S/C13H17BrN2O2/c1-16-5-4-9(8-16)7-15-13(18)10-2-3-11(14)12(17)6-10/h2-3,6,9,17H,4-5,7-8H2,1H3,(H,15,18)
InChIKeyVWTOJGWDVJUODQ-UHFFFAOYSA-N
XLogP1.84
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydroxybenzamide
CID 103872708
4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide
CID 124572243
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid
CID 54926955
3,4-dimethoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 110737466
4-bromo-3-hydroxy-N-(pyrrolidin-3-ylmethyl)benzamide
CID 114103391
3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 62681454
4-bromo-3-methyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide
CID 115770297
4-bromo-3-hydroxy-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 103873189
2-(2-bromo-5-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 122148776
3-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 60855444
4-amino-3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 62682426
N-[(1-methylpyrrolidin-3-yl)methyl]-4-(propylamino)benzamide
CID 62180024

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
The IUPAC name of 4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide (CID 103872705) is 4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide.
What is the SMILES notation for 4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
The canonical SMILES for 4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide is CN1CCC(CNC(=O)c2ccc(Br)c(O)c2)C1.
What is the InChIKey of 4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
The InChIKey is VWTOJGWDVJUODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-16-5-4-9(8-16)7-15-13(18)10-2-3-11(14)12(17)6-10/h2-3,6,9,17H,4-5,7-8H2,1H3,(H,15,18).
What are the key properties of 4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide has a molecular weight of 313.19 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 103872705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).