2-(bromomethyl)oxirane;N,N-diethylethanamine

C9H20BrNO — CID 87110285

IUPAC2-(bromomethyl)oxirane;N,N-diethylethanamine
SMILESBrCC1CO1.CCN(CC)CC
InChIInChI=1S/C6H15N.C3H5BrO/c1-4-7(5-2)6-3;4-1-3-2-5-3/h4-6H2,1-3H3;3H,1-2H2
InChIKeyPXBMKLWFXAUVHB-UHFFFAOYSA-N
MW238.17 g/mol
LogP2.13
Rot. Bonds4

About 2-(bromomethyl)oxirane;N,N-diethylethanamine

2-(bromomethyl)oxirane;N,N-diethylethanamine (PubChem CID 87110285) has the molecular formula C9H20BrNO and a molecular weight of 238.17 g/mol. Its IUPAC name is 2-(bromomethyl)oxirane;N,N-diethylethanamine.

Molecular Properties

Compound Name2-(bromomethyl)oxirane;N,N-diethylethanamine
PubChem CID87110285
Molecular FormulaC9H20BrNO
Molecular Weight238.17 g/mol
Exact Mass237.07
IUPAC Name2-(bromomethyl)oxirane;N,N-diethylethanamine
SMILESBrCC1CO1.CCN(CC)CC
InChIInChI=1S/C6H15N.C3H5BrO/c1-4-7(5-2)6-3;4-1-3-2-5-3/h4-6H2,1-3H3;3H,1-2H2
InChIKeyPXBMKLWFXAUVHB-UHFFFAOYSA-N
XLogP2.13
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)oxirane;N,N-diethylethanamine?
The IUPAC name of 2-(bromomethyl)oxirane;N,N-diethylethanamine (CID 87110285) is 2-(bromomethyl)oxirane;N,N-diethylethanamine.
What is the SMILES notation for 2-(bromomethyl)oxirane;N,N-diethylethanamine?
The canonical SMILES for 2-(bromomethyl)oxirane;N,N-diethylethanamine is BrCC1CO1.CCN(CC)CC.
What is the InChIKey of 2-(bromomethyl)oxirane;N,N-diethylethanamine?
The InChIKey is PXBMKLWFXAUVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C3H5BrO/c1-4-7(5-2)6-3;4-1-3-2-5-3/h4-6H2,1-3H3;3H,1-2H2.
What are the key properties of 2-(bromomethyl)oxirane;N,N-diethylethanamine?
2-(bromomethyl)oxirane;N,N-diethylethanamine has a molecular weight of 238.17 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)oxirane;N,N-diethylethanamine is sourced from PubChem (CID 87110285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).