N-(1-bromo-4-methylpentan-3-yl)adamantane-2-carboxamide

C17H28BrNO — CID 106355336

IUPACN-(1-bromo-4-methylpentan-3-yl)adamantane-2-carboxamide
SMILESCC(C)C(CCBr)NC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H28BrNO/c1-10(2)15(3-4-18)19-17(20)16-13-6-11-5-12(8-13)9-14(16)7-11/h10-16H,3-9H2,1-2H3,(H,19,20)
InChIKeyPHJDZUUAIFITCV-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.98
Rot. Bonds5

About N-(1-bromo-4-methylpentan-3-yl)adamantane-2-carboxamide

N-(1-bromo-4-methylpentan-3-yl)adamantane-2-carboxamide (PubChem CID 106355336) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-3-yl)adamantane-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-3-yl)adamantane-2-carboxamide
PubChem CID106355336
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC NameN-(1-bromo-4-methylpentan-3-yl)adamantane-2-carboxamide
SMILESCC(C)C(CCBr)NC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H28BrNO/c1-10(2)15(3-4-18)19-17(20)16-13-6-11-5-12(8-13)9-14(16)7-11/h10-16H,3-9H2,1-2H3,(H,19,20)
InChIKeyPHJDZUUAIFITCV-UHFFFAOYSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.98
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-bromo-4-methylpentan-3-yl)cyclobutanecarboxamide
CID 106355279
2-(adamantane-2-carbonylamino)propanoic acid
CID 81095759
N-(1-bromo-4-methylpentan-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106355181
N-(1-bromo-4-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106355224
N-(1-bromo-4-methylpentan-3-yl)-2-methylbutanamide
CID 106355055
N-(3-methyl-2-oxobutyl)adamantane-2-carboxamide
CID 81095770
N-[1-(tert-butylamino)-1-oxopropan-2-yl]adamantane-2-carboxamide
CID 47798207
(2S)-2-[[(2R)-2-(adamantane-2-carbonylamino)propanoyl]amino]-5-amino-5-oxopentanoate
CID 8008975
N-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114177782
N-(1-bromo-4-methylpentan-3-yl)-3-cyclohexylpropanamide
CID 106355007
N-(5-chloro-4-methylpentyl)adamantane-2-carboxamide
CID 106156810
N-propyladamantane-2-carboxamide
CID 78913673

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-3-yl)adamantane-2-carboxamide?
The IUPAC name of N-(1-bromo-4-methylpentan-3-yl)adamantane-2-carboxamide (CID 106355336) is N-(1-bromo-4-methylpentan-3-yl)adamantane-2-carboxamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-3-yl)adamantane-2-carboxamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-3-yl)adamantane-2-carboxamide is CC(C)C(CCBr)NC(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(1-bromo-4-methylpentan-3-yl)adamantane-2-carboxamide?
The InChIKey is PHJDZUUAIFITCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-10(2)15(3-4-18)19-17(20)16-13-6-11-5-12(8-13)9-14(16)7-11/h10-16H,3-9H2,1-2H3,(H,19,20).
What are the key properties of N-(1-bromo-4-methylpentan-3-yl)adamantane-2-carboxamide?
N-(1-bromo-4-methylpentan-3-yl)adamantane-2-carboxamide has a molecular weight of 342.32 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-3-yl)adamantane-2-carboxamide is sourced from PubChem (CID 106355336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).