2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide

C9H13BrN2O — CID 106384571

IUPAC2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide
SMILESCC(C)(Br)C(=O)NCc1cc[nH]c1
InChIInChI=1S/C9H13BrN2O/c1-9(2,10)8(13)12-6-7-3-4-11-5-7/h3-5,11H,6H2,1-2H3,(H,12,13)
InChIKeyLHAFEDYIXGXPSB-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.80
Rot. Bonds3

About 2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide

2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide (PubChem CID 106384571) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide.

Molecular Properties

Compound Name2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide
PubChem CID106384571
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide
SMILESCC(C)(Br)C(=O)NCc1cc[nH]c1
InChIInChI=1S/C9H13BrN2O/c1-9(2,10)8(13)12-6-7-3-4-11-5-7/h3-5,11H,6H2,1-2H3,(H,12,13)
InChIKeyLHAFEDYIXGXPSB-UHFFFAOYSA-N
XLogP1.80
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 83530042
1-(2,2-dimethylpropyl)-3-(1H-pyrrol-3-ylmethyl)urea
CID 110775133
N-(1H-pyrrol-3-ylmethyl)propanamide
CID 110782638
2-ethyl-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 110782649
(2S)-2-amino-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 106384847
2-(aminomethyl)-4,4-dimethyl-N-(1H-pyrrol-3-ylmethyl)pentanamide
CID 114181967
2-bromo-N-[(4-bromophenyl)methyl]-2-methylpropanamide
CID 116816881
3-methyl-N-(1H-pyrrol-3-ylmethyl)but-2-enamide
CID 106385306
3-amino-5,5-dimethyl-N-(1H-pyrrol-3-ylmethyl)hexanamide
CID 106384758
(E)-2,3-dimethyl-4-oxo-4-(1H-pyrrol-3-ylmethylamino)but-2-enoic acid
CID 106384463
2-methyl-1-(1H-pyrrol-3-ylmethylamino)propan-2-ol
CID 66409643
N-(1H-pyrrol-3-ylmethyl)but-3-ynamide
CID 106385791

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide?
The IUPAC name of 2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide (CID 106384571) is 2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide.
What is the SMILES notation for 2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide?
The canonical SMILES for 2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide is CC(C)(Br)C(=O)NCc1cc[nH]c1.
What is the InChIKey of 2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide?
The InChIKey is LHAFEDYIXGXPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-9(2,10)8(13)12-6-7-3-4-11-5-7/h3-5,11H,6H2,1-2H3,(H,12,13).
What are the key properties of 2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide?
2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide has a molecular weight of 245.12 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide is sourced from PubChem (CID 106384571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).