2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide

C15H22BrNO — CID 107903587

IUPAC2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide
SMILESCC(Br)C(=O)NC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22BrNO/c1-10(16)14(18)17-11(2)12-6-8-13(9-7-12)15(3,4)5/h6-11H,1-5H3,(H,17,18)
InChIKeyWHWZGAXPBXZGNF-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.94
Rot. Bonds3

About 2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide

2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide (PubChem CID 107903587) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide
PubChem CID107903587
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide
SMILESCC(Br)C(=O)NC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22BrNO/c1-10(16)14(18)17-11(2)12-6-8-13(9-7-12)15(3,4)5/h6-11H,1-5H3,(H,17,18)
InChIKeyWHWZGAXPBXZGNF-UHFFFAOYSA-N
XLogP3.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[1-(4-tert-butylphenyl)ethyl]-3-methylbutanamide
CID 61155319
(2R)-2-amino-N-[1-(4-tert-butylphenyl)ethyl]-3,3-dimethylbutanamide
CID 103928603
2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide
CID 107903500
2-bromo-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 107903643
N-[1-(4-tert-butylphenyl)ethyl]-2-(ethylamino)-2-methylpropanamide
CID 62833570
N-[1-(4-tert-butylphenyl)ethyl]-2-phenoxypropanamide
CID 132651097
2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide
CID 149125323
N-[1-(4-tert-butylphenyl)ethyl]pyridine-4-carboxamide
CID 17173747
N-[(1S)-1-(4-tert-butylphenyl)ethyl]pyridine-4-carboxamide
CID 42563511
4-tert-butyl-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 95795806
(4-tert-butylphenyl) N-[1-(4-aminophenyl)ethyl]carbamate
CID 143227098
N-[1-(4-tert-butylphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 47161890

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide?
The IUPAC name of 2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide (CID 107903587) is 2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide.
What is the SMILES notation for 2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide?
The canonical SMILES for 2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide is CC(Br)C(=O)NC(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide?
The InChIKey is WHWZGAXPBXZGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-10(16)14(18)17-11(2)12-6-8-13(9-7-12)15(3,4)5/h6-11H,1-5H3,(H,17,18).
What are the key properties of 2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide?
2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide has a molecular weight of 312.25 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide is sourced from PubChem (CID 107903587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).