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

C15H22BrN3O — CID 107872280

IUPAC3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide
SMILESCCN1CCC(CNC(=O)c2cc(Br)cc(N)c2C)C1
InChIInChI=1S/C15H22BrN3O/c1-3-19-5-4-11(9-19)8-18-15(20)13-6-12(16)7-14(17)10(13)2/h6-7,11H,3-5,8-9,17H2,1-2H3,(H,18,20)
InChIKeyOASMHNPMNDWEMK-UHFFFAOYSA-N
MW340.27 g/mol
LogP2.41
Rot. Bonds4

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

3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide (PubChem CID 107872280) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is 3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide
PubChem CID107872280
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide
SMILESCCN1CCC(CNC(=O)c2cc(Br)cc(N)c2C)C1
InChIInChI=1S/C15H22BrN3O/c1-3-19-5-4-11(9-19)8-18-15(20)13-6-12(16)7-14(17)10(13)2/h6-7,11H,3-5,8-9,17H2,1-2H3,(H,18,20)
InChIKeyOASMHNPMNDWEMK-UHFFFAOYSA-N
XLogP2.41
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide?
The IUPAC name of 3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide (CID 107872280) is 3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide.
What is the SMILES notation for 3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide?
The canonical SMILES for 3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide is CCN1CCC(CNC(=O)c2cc(Br)cc(N)c2C)C1.
What is the InChIKey of 3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide?
The InChIKey is OASMHNPMNDWEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-3-19-5-4-11(9-19)8-18-15(20)13-6-12(16)7-14(17)10(13)2/h6-7,11H,3-5,8-9,17H2,1-2H3,(H,18,20).
What are the key properties of 3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide?
3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide has a molecular weight of 340.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 107872280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).