N-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide

C14H22ClNO2 — CID 107156842

IUPACN-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCC(Cl)CC(C)(C)C)c(C)o1
InChIInChI=1S/C14H22ClNO2/c1-9-6-12(10(2)18-9)13(17)16-8-11(15)7-14(3,4)5/h6,11H,7-8H2,1-5H3,(H,16,17)
InChIKeyDGTRIEAPJYUMCI-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.67
Rot. Bonds4

About N-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide

N-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide (PubChem CID 107156842) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is N-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide
PubChem CID107156842
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC NameN-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCC(Cl)CC(C)(C)C)c(C)o1
InChIInChI=1S/C14H22ClNO2/c1-9-6-12(10(2)18-9)13(17)16-8-11(15)7-14(3,4)5/h6,11H,7-8H2,1-5H3,(H,16,17)
InChIKeyDGTRIEAPJYUMCI-UHFFFAOYSA-N
XLogP3.67
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.67
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-chloro-2-phenylethyl)-2,5-dimethylfuran-3-carboxamide
CID 113271444
2,5-dimethyl-N-[2-methyl-3-(methylamino)propyl]furan-3-carboxamide
CID 81487603
N-(2-chloro-4,4-dimethylpentyl)-4-methyl-1,3-oxazole-5-carboxamide
CID 107157028
2,4-dibromo-N-(2-chloro-4,4-dimethylpentyl)benzamide
CID 107941541
N-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide
CID 106143435
N-(3-hydroxy-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide
CID 71689766
N-(4-amino-2-methylbutyl)-2,5-dimethylfuran-3-carboxamide
CID 66089287
N-[2-(2-chloroethyl)pentyl]-2,5-dimethylfuran-3-carboxamide
CID 114145694
2-bromo-N-(2-chloro-4,4-dimethylpentyl)-5-methoxybenzamide
CID 107157131
N-(2-chloro-4,4-dimethylpentyl)-3-fluorobenzamide
CID 107156883
2,5-dimethyl-N-(3-methylbutyl)furan-3-carboxamide
CID 35523982
N-(3-chloropropyl)-2,5-dimethylfuran-3-carboxamide
CID 17165083

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide (CID 107156842) is N-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide is Cc1cc(C(=O)NCC(Cl)CC(C)(C)C)c(C)o1.
What is the InChIKey of N-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide?
The InChIKey is DGTRIEAPJYUMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-9-6-12(10(2)18-9)13(17)16-8-11(15)7-14(3,4)5/h6,11H,7-8H2,1-5H3,(H,16,17).
What are the key properties of N-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide?
N-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide has a molecular weight of 271.79 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 107156842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).