N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide

C11H20BrNO2 — CID 106300984

IUPACN-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC1(CBr)CCOCC1
InChIInChI=1S/C11H20BrNO2/c1-9(2)7-10(14)13-11(8-12)3-5-15-6-4-11/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyXFOMTMNTNHFMKJ-UHFFFAOYSA-N
MW278.19 g/mol
LogP2.09
Rot. Bonds4

About N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide

N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide (PubChem CID 106300984) has the molecular formula C11H20BrNO2 and a molecular weight of 278.19 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide
PubChem CID106300984
Molecular FormulaC11H20BrNO2
Molecular Weight278.19 g/mol
Exact Mass277.07
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC1(CBr)CCOCC1
InChIInChI=1S/C11H20BrNO2/c1-9(2)7-10(14)13-11(8-12)3-5-15-6-4-11/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyXFOMTMNTNHFMKJ-UHFFFAOYSA-N
XLogP2.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide (CID 106300984) is N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide is CC(C)CC(=O)NC1(CBr)CCOCC1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide?
The InChIKey is XFOMTMNTNHFMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2/c1-9(2)7-10(14)13-11(8-12)3-5-15-6-4-11/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide?
N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide has a molecular weight of 278.19 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide is sourced from PubChem (CID 106300984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).