N-(4-bromo-2,2-dimethylbutyl)-2-ethyloxolane-3-carboxamide

C13H24BrNO2 — CID 106143568

IUPACN-(4-bromo-2,2-dimethylbutyl)-2-ethyloxolane-3-carboxamide
SMILESCCC1OCCC1C(=O)NCC(C)(C)CCBr
InChIInChI=1S/C13H24BrNO2/c1-4-11-10(5-8-17-11)12(16)15-9-13(2,3)6-7-14/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeySAFQGKPEMLOTBX-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.73
Rot. Bonds6

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

N-(4-bromo-2,2-dimethylbutyl)-2-ethyloxolane-3-carboxamide (PubChem CID 106143568) has the molecular formula C13H24BrNO2 and a molecular weight of 306.24 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-2-ethyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-2-ethyloxolane-3-carboxamide
PubChem CID106143568
Molecular FormulaC13H24BrNO2
Molecular Weight306.24 g/mol
Exact Mass305.10
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-2-ethyloxolane-3-carboxamide
SMILESCCC1OCCC1C(=O)NCC(C)(C)CCBr
InChIInChI=1S/C13H24BrNO2/c1-4-11-10(5-8-17-11)12(16)15-9-13(2,3)6-7-14/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeySAFQGKPEMLOTBX-UHFFFAOYSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.73
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

2-ethyl-N-(2-ethyl-2-hydroxybutyl)oxolane-3-carboxamide
CID 114104231
N-(5-bromo-2,2-dimethylpentyl)-2-methyloxolane-3-carboxamide
CID 106145624
N-[2-(aminomethyl)-2-ethylbutyl]-2-ethyloxolane-3-carboxamide
CID 114164082
4-[(2-ethyloxolane-3-carbonyl)amino]-4-methylpentanoic acid
CID 114105199
2-ethyl-N-(6-hydroxyhexyl)oxolane-3-carboxamide
CID 114104255
N-(5-bromo-2,2-dimethylpentyl)oxane-4-carboxamide
CID 106145377
N-(4-bromo-2,2-dimethylbutyl)-2-(oxolan-2-yl)acetamide
CID 106143879
(2S,3R)-2-ethyloxolane-3-carboxylic acid
CID 97048145
(2R,3S)-2-ethyloxolane-3-carboxylic acid
CID 97048146
N-(3-bromo-4-methoxybutyl)-2-ethyloxolane-3-carboxamide
CID 106244922
N-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide
CID 106143446
N-[2-(bromomethyl)cyclohexyl]-2-ethyloxolane-3-carboxamide
CID 106367342

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-2-ethyloxolane-3-carboxamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-2-ethyloxolane-3-carboxamide (CID 106143568) is N-(4-bromo-2,2-dimethylbutyl)-2-ethyloxolane-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-2-ethyloxolane-3-carboxamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-2-ethyloxolane-3-carboxamide is CCC1OCCC1C(=O)NCC(C)(C)CCBr.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-2-ethyloxolane-3-carboxamide?
The InChIKey is SAFQGKPEMLOTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO2/c1-4-11-10(5-8-17-11)12(16)15-9-13(2,3)6-7-14/h10-11H,4-9H2,1-3H3,(H,15,16).
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-2-ethyloxolane-3-carboxamide?
N-(4-bromo-2,2-dimethylbutyl)-2-ethyloxolane-3-carboxamide has a molecular weight of 306.24 g/mol, XLogP of 2.73, 6 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-ethyloxolane-3-carboxamide is sourced from PubChem (CID 106143568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).