N-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide

C13H20BrNO2 — CID 106157282

IUPACN-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCCCC(C)CBr)c(C)o1
InChIInChI=1S/C13H20BrNO2/c1-9(8-14)5-4-6-15-13(16)12-7-10(2)17-11(12)3/h7,9H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyQMKAKHCEAVXXJB-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.44
Rot. Bonds6

About N-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide

N-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide (PubChem CID 106157282) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is N-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide
PubChem CID106157282
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC NameN-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCCCC(C)CBr)c(C)o1
InChIInChI=1S/C13H20BrNO2/c1-9(8-14)5-4-6-15-13(16)12-7-10(2)17-11(12)3/h7,9H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyQMKAKHCEAVXXJB-UHFFFAOYSA-N
XLogP3.44
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-hydroxy-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide
CID 103861683
5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid
CID 104682762
2,5-dimethyl-N-(3-methylbutyl)furan-3-carboxamide
CID 35523982
N-(3-chloropropyl)-2,5-dimethylfuran-3-carboxamide
CID 17165083
N-(3-hydroxy-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide
CID 71689766
4-bromo-N-(5-bromo-4-methylpentyl)-2-methylbenzamide
CID 106157759
2,5-dimethyl-N-[3-(1-phenylethoxy)propyl]furan-3-carboxamide
CID 24678092
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2,5-dimethylfuran-3-carboxamide
CID 121133032
N-(4-amino-2-methylbutyl)-2,5-dimethylfuran-3-carboxamide
CID 66089287
N-(4-amino-4-sulfanylidenebutyl)-2,5-dimethylfuran-3-carboxamide
CID 62667359
2-bromo-N-(5-bromo-4-methylpentyl)-5-iodobenzamide
CID 106157956
2,5-dimethyl-N-[2-methyl-3-(methylamino)propyl]furan-3-carboxamide
CID 81487603

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide (CID 106157282) is N-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide is Cc1cc(C(=O)NCCCC(C)CBr)c(C)o1.
What is the InChIKey of N-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide?
The InChIKey is QMKAKHCEAVXXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-9(8-14)5-4-6-15-13(16)12-7-10(2)17-11(12)3/h7,9H,4-6,8H2,1-3H3,(H,15,16).
What are the key properties of N-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide?
N-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide has a molecular weight of 302.21 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 106157282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).