N-(1-bromo-2-phenylpropan-2-yl)cycloheptanecarboxamide

C17H24BrNO — CID 105060197

IUPACN-(1-bromo-2-phenylpropan-2-yl)cycloheptanecarboxamide
SMILESCC(CBr)(NC(=O)C1CCCCCC1)c1ccccc1
InChIInChI=1S/C17H24BrNO/c1-17(13-18,15-11-7-4-8-12-15)19-16(20)14-9-5-2-3-6-10-14/h4,7-8,11-12,14H,2-3,5-6,9-10,13H2,1H3,(H,19,20)
InChIKeyJHSXCUBFUYEEMJ-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.38
Rot. Bonds4

About N-(1-bromo-2-phenylpropan-2-yl)cycloheptanecarboxamide

N-(1-bromo-2-phenylpropan-2-yl)cycloheptanecarboxamide (PubChem CID 105060197) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is N-(1-bromo-2-phenylpropan-2-yl)cycloheptanecarboxamide.

Molecular Properties

Compound NameN-(1-bromo-2-phenylpropan-2-yl)cycloheptanecarboxamide
PubChem CID105060197
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC NameN-(1-bromo-2-phenylpropan-2-yl)cycloheptanecarboxamide
SMILESCC(CBr)(NC(=O)C1CCCCCC1)c1ccccc1
InChIInChI=1S/C17H24BrNO/c1-17(13-18,15-11-7-4-8-12-15)19-16(20)14-9-5-2-3-6-10-14/h4,7-8,11-12,14H,2-3,5-6,9-10,13H2,1H3,(H,19,20)
InChIKeyJHSXCUBFUYEEMJ-UHFFFAOYSA-N
XLogP4.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.38
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

N-(1-chloro-2-phenylpropan-2-yl)cyclooctanecarboxamide
CID 105059845
N-(1-bromo-2-phenylpropan-2-yl)-2-methylcyclopropane-1-carboxamide
CID 105059964
2-(cycloheptanecarbonylamino)-2-phenylpropanoic acid
CID 62586316
N-(1-bromo-2-phenylpropan-2-yl)-1,4-dioxane-2-carboxamide
CID 105060151
(3R)-1-(cyclopropanecarbonyl)-N-[(2S)-1-methoxy-2-phenylpropan-2-yl]piperidine-3-carboxamide
CID 96559975
(3S)-1-(cyclopropanecarbonyl)-N-[(2S)-1-methoxy-2-phenylpropan-2-yl]piperidine-3-carboxamide
CID 96559977
N-(1-hydroxy-2-phenylpropan-2-yl)piperidine-2-carboxamide
CID 105058124
2-cyclohexyl-N-(1-hydroxy-2-phenylpropan-2-yl)acetamide
CID 105058964
3-(cyclobutanecarbonylamino)-2-methyl-2-phenylpropanoic acid
CID 120700700
N-(1-bromo-2-phenylpropan-2-yl)-3,5-dimethylbenzamide
CID 105059975
N-[2-hydroxy-2-(4-phenylphenyl)propyl]cyclohexanecarboxamide
CID 90497506
methyl (2R)-2-(cyclobutanecarbonylamino)-2-phenylbutanoate
CID 95304784

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-phenylpropan-2-yl)cycloheptanecarboxamide?
The IUPAC name of N-(1-bromo-2-phenylpropan-2-yl)cycloheptanecarboxamide (CID 105060197) is N-(1-bromo-2-phenylpropan-2-yl)cycloheptanecarboxamide.
What is the SMILES notation for N-(1-bromo-2-phenylpropan-2-yl)cycloheptanecarboxamide?
The canonical SMILES for N-(1-bromo-2-phenylpropan-2-yl)cycloheptanecarboxamide is CC(CBr)(NC(=O)C1CCCCCC1)c1ccccc1.
What is the InChIKey of N-(1-bromo-2-phenylpropan-2-yl)cycloheptanecarboxamide?
The InChIKey is JHSXCUBFUYEEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-17(13-18,15-11-7-4-8-12-15)19-16(20)14-9-5-2-3-6-10-14/h4,7-8,11-12,14H,2-3,5-6,9-10,13H2,1H3,(H,19,20).
What are the key properties of N-(1-bromo-2-phenylpropan-2-yl)cycloheptanecarboxamide?
N-(1-bromo-2-phenylpropan-2-yl)cycloheptanecarboxamide has a molecular weight of 338.29 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-phenylpropan-2-yl)cycloheptanecarboxamide is sourced from PubChem (CID 105060197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).