2-bromo-N-(1,4-dioxepan-6-yl)-3-methylbutanamide

C10H18BrNO3 — CID 130622225

IUPAC2-bromo-N-(1,4-dioxepan-6-yl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NC1COCCOC1
InChIInChI=1S/C10H18BrNO3/c1-7(2)9(11)10(13)12-8-5-14-3-4-15-6-8/h7-9H,3-6H2,1-2H3,(H,12,13)
InChIKeyLHIXVQRZDYJJTE-UHFFFAOYSA-N
MW280.16 g/mol
LogP0.94
Rot. Bonds3

About 2-bromo-N-(1,4-dioxepan-6-yl)-3-methylbutanamide

2-bromo-N-(1,4-dioxepan-6-yl)-3-methylbutanamide (PubChem CID 130622225) has the molecular formula C10H18BrNO3 and a molecular weight of 280.16 g/mol. Its IUPAC name is 2-bromo-N-(1,4-dioxepan-6-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(1,4-dioxepan-6-yl)-3-methylbutanamide
PubChem CID130622225
Molecular FormulaC10H18BrNO3
Molecular Weight280.16 g/mol
Exact Mass279.05
IUPAC Name2-bromo-N-(1,4-dioxepan-6-yl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NC1COCCOC1
InChIInChI=1S/C10H18BrNO3/c1-7(2)9(11)10(13)12-8-5-14-3-4-15-6-8/h7-9H,3-6H2,1-2H3,(H,12,13)
InChIKeyLHIXVQRZDYJJTE-UHFFFAOYSA-N
XLogP0.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-bromo-N-cycloheptyl-3-methylbutanamide
CID 93300412
methyl N-(1,4-dioxepan-6-yl)carbamate
CID 130643891
2-bromo-3-methyl-N-(1-propan-2-ylpiperidin-4-yl)butanamide
CID 43700528
4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide
CID 83106807
2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid
CID 103498793
2-cyano-N-(oxetan-3-yl)propanamide
CID 163414148
N-cyclopropyl-2-(oxolan-3-ylamino)propanamide
CID 80713366
2-bromo-3-methyl-N-(2-methylcyclohexyl)butanamide
CID 24704184
2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide
CID 61251555
(2R)-N-[(3S)-oxolan-3-yl]-2-propan-2-ylpentanamide
CID 97329335
(2R)-2-amino-3,3-dimethyl-N-(oxolan-3-yl)butanamide
CID 103930246
(2S)-4-hydroxy-2-methyl-N-(oxetan-3-yl)butanamide
CID 167208622

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,4-dioxepan-6-yl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(1,4-dioxepan-6-yl)-3-methylbutanamide (CID 130622225) is 2-bromo-N-(1,4-dioxepan-6-yl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(1,4-dioxepan-6-yl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(1,4-dioxepan-6-yl)-3-methylbutanamide is CC(C)C(Br)C(=O)NC1COCCOC1.
What is the InChIKey of 2-bromo-N-(1,4-dioxepan-6-yl)-3-methylbutanamide?
The InChIKey is LHIXVQRZDYJJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO3/c1-7(2)9(11)10(13)12-8-5-14-3-4-15-6-8/h7-9H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-bromo-N-(1,4-dioxepan-6-yl)-3-methylbutanamide?
2-bromo-N-(1,4-dioxepan-6-yl)-3-methylbutanamide has a molecular weight of 280.16 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,4-dioxepan-6-yl)-3-methylbutanamide is sourced from PubChem (CID 130622225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).