N-(1-bromopropan-2-yl)-3-phenoxypropanamide

C12H16BrNO2 — CID 114310403

IUPACN-(1-bromopropan-2-yl)-3-phenoxypropanamide
SMILESCC(CBr)NC(=O)CCOc1ccccc1
InChIInChI=1S/C12H16BrNO2/c1-10(9-13)14-12(15)7-8-16-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,15)
InChIKeyAAYPTOONLOPCGY-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.36
Rot. Bonds6

About N-(1-bromopropan-2-yl)-3-phenoxypropanamide

N-(1-bromopropan-2-yl)-3-phenoxypropanamide (PubChem CID 114310403) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-3-phenoxypropanamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-3-phenoxypropanamide
PubChem CID114310403
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC NameN-(1-bromopropan-2-yl)-3-phenoxypropanamide
SMILESCC(CBr)NC(=O)CCOc1ccccc1
InChIInChI=1S/C12H16BrNO2/c1-10(9-13)14-12(15)7-8-16-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,15)
InChIKeyAAYPTOONLOPCGY-UHFFFAOYSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxybutan-2-yl)-3-phenoxypropanamide
CID 81042132
methyl (2R)-2-(3-phenoxypropanoylamino)propanoate
CID 113257886
N-(1-hydroxy-4-methylpentan-2-yl)-3-phenoxypropanamide
CID 61246616
3-(4-bromophenoxy)-N-(1-hydroxypropan-2-yl)propanamide
CID 43427807
N-[(2R)-1-hydroxybutan-2-yl]-3-phenoxypropanamide
CID 93032349
3-phenoxy-N-(1-thiophen-2-ylethyl)propanamide
CID 110733991
3-phenoxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]propanamide
CID 90651126
N-(4-bromobutan-2-yl)-2-phenoxyacetamide
CID 83180352
N-(1-cyanopropyl)-3-phenoxypropanamide
CID 61119277
N-[2-oxo-2-(1-phenylethylamino)ethyl]-3-phenoxypropanamide
CID 112992328
(2S)-N-cyclopentyl-2-(3-phenoxypropanoylamino)propanamide
CID 95292067
N-(2-chloro-1-phenylethyl)-3-phenoxypropanamide
CID 114300023

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-3-phenoxypropanamide?
The IUPAC name of N-(1-bromopropan-2-yl)-3-phenoxypropanamide (CID 114310403) is N-(1-bromopropan-2-yl)-3-phenoxypropanamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-3-phenoxypropanamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-3-phenoxypropanamide is CC(CBr)NC(=O)CCOc1ccccc1.
What is the InChIKey of N-(1-bromopropan-2-yl)-3-phenoxypropanamide?
The InChIKey is AAYPTOONLOPCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-10(9-13)14-12(15)7-8-16-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,15).
What are the key properties of N-(1-bromopropan-2-yl)-3-phenoxypropanamide?
N-(1-bromopropan-2-yl)-3-phenoxypropanamide has a molecular weight of 286.17 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-3-phenoxypropanamide is sourced from PubChem (CID 114310403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).