N-(1-bromo-3-methylpentan-3-yl)oxane-4-carboxamide

C12H22BrNO2 — CID 106169351

IUPACN-(1-bromo-3-methylpentan-3-yl)oxane-4-carboxamide
SMILESCCC(C)(CCBr)NC(=O)C1CCOCC1
InChIInChI=1S/C12H22BrNO2/c1-3-12(2,6-7-13)14-11(15)10-4-8-16-9-5-10/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyWRIWWYCXDPPYSO-UHFFFAOYSA-N
MW292.22 g/mol
LogP2.48
Rot. Bonds5

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

N-(1-bromo-3-methylpentan-3-yl)oxane-4-carboxamide (PubChem CID 106169351) has the molecular formula C12H22BrNO2 and a molecular weight of 292.22 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)oxane-4-carboxamide
PubChem CID106169351
Molecular FormulaC12H22BrNO2
Molecular Weight292.22 g/mol
Exact Mass291.08
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)oxane-4-carboxamide
SMILESCCC(C)(CCBr)NC(=O)C1CCOCC1
InChIInChI=1S/C12H22BrNO2/c1-3-12(2,6-7-13)14-11(15)10-4-8-16-9-5-10/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyWRIWWYCXDPPYSO-UHFFFAOYSA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 52.48
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-(1-bromo-3-methylpentan-3-yl)-4-tert-butylcyclohexane-1-carboxamide
CID 106169068
N-(1-chloro-3-methylpentan-3-yl)oxolane-3-carboxamide
CID 106168106
N-(1-bromo-3-methylpentan-3-yl)oxolane-2-carboxamide
CID 106169618
N-(1-bromo-2-methylbutan-2-yl)cyclopentanecarboxamide
CID 114314310
N-(1-chloro-3-methylpentan-3-yl)cyclobutanecarboxamide
CID 106168508
N-[3-(aminomethyl)pentan-3-yl]oxane-4-carboxamide;hydrochloride
CID 119568602
N-(1-chloro-2-methylbutan-2-yl)cyclopropanecarboxamide
CID 114303630
N-(1-amino-2-methylbutan-2-yl)cyclopropanecarboxamide
CID 64551544
N-(5-bromo-2,2-dimethylpentyl)oxane-4-carboxamide
CID 106145377
N-(1-chloro-2-methylbutan-2-yl)cyclohexanecarboxamide
CID 114303618
N-(1-amino-2-methylbutan-2-yl)cycloheptanecarboxamide
CID 64551753
N-(1-amino-3-methylpentan-3-yl)-2-methyloxolane-3-carboxamide
CID 106164187

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylpentan-3-yl)oxane-4-carboxamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)oxane-4-carboxamide (CID 106169351) is N-(1-bromo-3-methylpentan-3-yl)oxane-4-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)oxane-4-carboxamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)oxane-4-carboxamide is CCC(C)(CCBr)NC(=O)C1CCOCC1.
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)oxane-4-carboxamide?
The InChIKey is WRIWWYCXDPPYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2/c1-3-12(2,6-7-13)14-11(15)10-4-8-16-9-5-10/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)oxane-4-carboxamide?
N-(1-bromo-3-methylpentan-3-yl)oxane-4-carboxamide has a molecular weight of 292.22 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)oxane-4-carboxamide is sourced from PubChem (CID 106169351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).