N-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide

C17H24BrNO2 — CID 114314596

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide
SMILESCC1CCCC(CBr)(NC(=O)CCOc2ccccc2)C1
InChIInChI=1S/C17H24BrNO2/c1-14-6-5-10-17(12-14,13-18)19-16(20)9-11-21-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3,(H,19,20)
InChIKeyXVZMZBPRSKBCIG-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.92
Rot. Bonds6

About N-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide (PubChem CID 114314596) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide
PubChem CID114314596
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide
SMILESCC1CCCC(CBr)(NC(=O)CCOc2ccccc2)C1
InChIInChI=1S/C17H24BrNO2/c1-14-6-5-10-17(12-14,13-18)19-16(20)9-11-21-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3,(H,19,20)
InChIKeyXVZMZBPRSKBCIG-UHFFFAOYSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide (CID 114314596) is N-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide is CC1CCCC(CBr)(NC(=O)CCOc2ccccc2)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide?
The InChIKey is XVZMZBPRSKBCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-14-6-5-10-17(12-14,13-18)19-16(20)9-11-21-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3,(H,19,20).
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide has a molecular weight of 354.29 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide is sourced from PubChem (CID 114314596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).