N-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide

C13H24BrNO2 — CID 106355140

IUPACN-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide
SMILESCC(C)C(CCBr)NC(=O)CCC1CCCO1
InChIInChI=1S/C13H24BrNO2/c1-10(2)12(7-8-14)15-13(16)6-5-11-4-3-9-17-11/h10-12H,3-9H2,1-2H3,(H,15,16)
InChIKeyMBIQONAJYKEMRD-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.87
Rot. Bonds7

About N-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide

N-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide (PubChem CID 106355140) has the molecular formula C13H24BrNO2 and a molecular weight of 306.24 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide
PubChem CID106355140
Molecular FormulaC13H24BrNO2
Molecular Weight306.24 g/mol
Exact Mass305.10
IUPAC NameN-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide
SMILESCC(C)C(CCBr)NC(=O)CCC1CCCO1
InChIInChI=1S/C13H24BrNO2/c1-10(2)12(7-8-14)15-13(16)6-5-11-4-3-9-17-11/h10-12H,3-9H2,1-2H3,(H,15,16)
InChIKeyMBIQONAJYKEMRD-UHFFFAOYSA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.87
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-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide
CID 114305527
N-(1-bromo-4-methylpentan-3-yl)-3-cyclohexylpropanamide
CID 106355007
N-(1-bromo-4-methylpentan-2-yl)-3-(oxolan-2-yl)propanamide
CID 114311800
(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 79010668
(2R)-N,N-dimethyl-2-[3-[(2S)-oxolan-2-yl]propanoylamino]propanamide
CID 94114407
N-(1,3-dihydroxypropan-2-yl)-3-(oxolan-2-yl)propanamide
CID 65312487
N-(1-chloropropan-2-yl)-3-(oxan-2-yl)propanamide
CID 114299597
3-cyclopropyl-3-[3-(oxolan-2-yl)propanoylamino]propanoic acid
CID 81362728
3-(oxolan-2-yl)-N-(1-piperidin-4-ylethyl)propanamide
CID 65154890
N-[(2S)-2-hydroxypropyl]-3-[(2R)-oxolan-2-yl]propanamide
CID 93044550
N-(2-chloropropyl)-3-(oxolan-2-yl)propanamide
CID 114296653
methyl 2-[3-(oxan-2-yl)propanoylamino]propanoate
CID 63953576

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide?
The IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide (CID 106355140) is N-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide is CC(C)C(CCBr)NC(=O)CCC1CCCO1.
What is the InChIKey of N-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide?
The InChIKey is MBIQONAJYKEMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO2/c1-10(2)12(7-8-14)15-13(16)6-5-11-4-3-9-17-11/h10-12H,3-9H2,1-2H3,(H,15,16).
What are the key properties of N-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide?
N-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide has a molecular weight of 306.24 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide is sourced from PubChem (CID 106355140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).