5-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methylbenzamide

C15H22BrN3O2 — CID 121356257

IUPAC5-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methylbenzamide
SMILESCCN1CCCC1CNC(=O)c1c(C)c(N)cc(Br)c1O
InChIInChI=1S/C15H22BrN3O2/c1-3-19-6-4-5-10(19)8-18-15(21)13-9(2)12(17)7-11(16)14(13)20/h7,10,20H,3-6,8,17H2,1-2H3,(H,18,21)
InChIKeyWDAOTCVLPXWUQZ-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.26
Rot. Bonds4

About 5-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methylbenzamide

5-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methylbenzamide (PubChem CID 121356257) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 5-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methylbenzamide.

Molecular Properties

Compound Name5-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methylbenzamide
PubChem CID121356257
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name5-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methylbenzamide
SMILESCCN1CCCC1CNC(=O)c1c(C)c(N)cc(Br)c1O
InChIInChI=1S/C15H22BrN3O2/c1-3-19-6-4-5-10(19)8-18-15(21)13-9(2)12(17)7-11(16)14(13)20/h7,10,20H,3-6,8,17H2,1-2H3,(H,18,21)
InChIKeyWDAOTCVLPXWUQZ-UHFFFAOYSA-N
XLogP2.26
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methoxybenzamide;hydrochloride
CID 88691958
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-5-iodo-6-methoxybenzamide
CID 10345188
5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide
CID 10022203
2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide
CID 14076876
3-amino-4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 61089853
2-amino-6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 55244322
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-5,6-dimethoxy-3-methylbenzamide
CID 19738289
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluoro-6-hydroxybenzamide
CID 47465818
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 43411282
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride
CID 22734987
3-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide
CID 94018036

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methylbenzamide?
The IUPAC name of 5-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methylbenzamide (CID 121356257) is 5-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methylbenzamide.
What is the SMILES notation for 5-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methylbenzamide?
The canonical SMILES for 5-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methylbenzamide is CCN1CCCC1CNC(=O)c1c(C)c(N)cc(Br)c1O.
What is the InChIKey of 5-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methylbenzamide?
The InChIKey is WDAOTCVLPXWUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-3-19-6-4-5-10(19)8-18-15(21)13-9(2)12(17)7-11(16)14(13)20/h7,10,20H,3-6,8,17H2,1-2H3,(H,18,21).
What are the key properties of 5-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methylbenzamide?
5-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methylbenzamide has a molecular weight of 356.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methylbenzamide is sourced from PubChem (CID 121356257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).