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

C13H20BrNO2 — CID 106143435

IUPACN-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCC(C)(C)CCBr)c(C)o1
InChIInChI=1S/C13H20BrNO2/c1-9-7-11(10(2)17-9)12(16)15-8-13(3,4)5-6-14/h7H,5-6,8H2,1-4H3,(H,15,16)
InChIKeyKLJHKYLXGGWKPK-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.44
Rot. Bonds5

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

N-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide (PubChem CID 106143435) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide
PubChem CID106143435
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCC(C)(C)CCBr)c(C)o1
InChIInChI=1S/C13H20BrNO2/c1-9-7-11(10(2)17-9)12(16)15-8-13(3,4)5-6-14/h7H,5-6,8H2,1-4H3,(H,15,16)
InChIKeyKLJHKYLXGGWKPK-UHFFFAOYSA-N
XLogP3.44
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2,5-dimethylfuran-3-carboxamide
CID 71787269
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-2,5-dimethylfuran-3-carboxamide
CID 52907034
N-[2-hydroxy-2-(4-phenylphenyl)propyl]-2,5-dimethylfuran-3-carboxamide
CID 71781805
N-[2-(aminomethyl)-2-ethylbutyl]-2,5-dimethylfuran-3-carboxamide
CID 106250540
N-(4-bromo-2,2-dimethylbutyl)-2-chloro-5-hydroxybenzamide
CID 106143650
N-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide
CID 107156842
N-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 106143708
N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide
CID 166429368
N-(3-chloropropyl)-2,5-dimethylfuran-3-carboxamide
CID 17165083
N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-2,5-dimethylfuran-3-carboxamide
CID 29299383
N-(3-hydroxy-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide
CID 71689766
N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide
CID 106143939

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide (CID 106143435) is N-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide is Cc1cc(C(=O)NCC(C)(C)CCBr)c(C)o1.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide?
The InChIKey is KLJHKYLXGGWKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-9-7-11(10(2)17-9)12(16)15-8-13(3,4)5-6-14/h7H,5-6,8H2,1-4H3,(H,15,16).
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide?
N-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide has a molecular weight of 302.21 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 106143435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).