2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide

C14H20BrNO — CID 62854671

IUPAC2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide
SMILESCCC(Br)C(=O)NC(C)Cc1ccccc1C
InChIInChI=1S/C14H20BrNO/c1-4-13(15)14(17)16-11(3)9-12-8-6-5-7-10(12)2/h5-8,11,13H,4,9H2,1-3H3,(H,16,17)
InChIKeyUZCFTCCPXBAXPQ-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.22
Rot. Bonds5

About 2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide

2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide (PubChem CID 62854671) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide
PubChem CID62854671
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide
SMILESCCC(Br)C(=O)NC(C)Cc1ccccc1C
InChIInChI=1S/C14H20BrNO/c1-4-13(15)14(17)16-11(3)9-12-8-6-5-7-10(12)2/h5-8,11,13H,4,9H2,1-3H3,(H,16,17)
InChIKeyUZCFTCCPXBAXPQ-UHFFFAOYSA-N
XLogP3.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide?
The IUPAC name of 2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide (CID 62854671) is 2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide.
What is the SMILES notation for 2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide?
The canonical SMILES for 2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide is CCC(Br)C(=O)NC(C)Cc1ccccc1C.
What is the InChIKey of 2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide?
The InChIKey is UZCFTCCPXBAXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-4-13(15)14(17)16-11(3)9-12-8-6-5-7-10(12)2/h5-8,11,13H,4,9H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide?
2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide has a molecular weight of 298.22 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide is sourced from PubChem (CID 62854671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).