N-(3-bromo-2-methylpropyl)adamantane-1-carboxamide

C15H24BrNO — CID 113275308

IUPACN-(3-bromo-2-methylpropyl)adamantane-1-carboxamide
SMILESCC(CBr)CNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24BrNO/c1-10(8-16)9-17-14(18)15-5-11-2-12(6-15)4-13(3-11)7-15/h10-13H,2-9H2,1H3,(H,17,18)
InChIKeyRPOUHCVFYZVVMV-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.35
Rot. Bonds4

About N-(3-bromo-2-methylpropyl)adamantane-1-carboxamide

N-(3-bromo-2-methylpropyl)adamantane-1-carboxamide (PubChem CID 113275308) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is N-(3-bromo-2-methylpropyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylpropyl)adamantane-1-carboxamide
PubChem CID113275308
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC NameN-(3-bromo-2-methylpropyl)adamantane-1-carboxamide
SMILESCC(CBr)CNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24BrNO/c1-10(8-16)9-17-14(18)15-5-11-2-12(6-15)4-13(3-11)7-15/h10-13H,2-9H2,1H3,(H,17,18)
InChIKeyRPOUHCVFYZVVMV-UHFFFAOYSA-N
XLogP3.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.35
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 N-(3-bromo-2-methylpropyl)adamantane-1-carboxamide?
The IUPAC name of N-(3-bromo-2-methylpropyl)adamantane-1-carboxamide (CID 113275308) is N-(3-bromo-2-methylpropyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(3-bromo-2-methylpropyl)adamantane-1-carboxamide?
The canonical SMILES for N-(3-bromo-2-methylpropyl)adamantane-1-carboxamide is CC(CBr)CNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(3-bromo-2-methylpropyl)adamantane-1-carboxamide?
The InChIKey is RPOUHCVFYZVVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-10(8-16)9-17-14(18)15-5-11-2-12(6-15)4-13(3-11)7-15/h10-13H,2-9H2,1H3,(H,17,18).
What are the key properties of N-(3-bromo-2-methylpropyl)adamantane-1-carboxamide?
N-(3-bromo-2-methylpropyl)adamantane-1-carboxamide has a molecular weight of 314.27 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylpropyl)adamantane-1-carboxamide is sourced from PubChem (CID 113275308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).