2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine

C14H28BrNO — CID 65003847

IUPAC2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine
SMILESCCC(CC)(CBr)CN(C)CC1CCOCC1
InChIInChI=1S/C14H28BrNO/c1-4-14(5-2,11-15)12-16(3)10-13-6-8-17-9-7-13/h13H,4-12H2,1-3H3
InChIKeyIZGIICQBHTUPEK-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.55
Rot. Bonds7

About 2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine

2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine (PubChem CID 65003847) has the molecular formula C14H28BrNO and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine
PubChem CID65003847
Molecular FormulaC14H28BrNO
Molecular Weight306.29 g/mol
Exact Mass305.14
IUPAC Name2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine
SMILESCCC(CC)(CBr)CN(C)CC1CCOCC1
InChIInChI=1S/C14H28BrNO/c1-4-14(5-2,11-15)12-16(3)10-13-6-8-17-9-7-13/h13H,4-12H2,1-3H3
InChIKeyIZGIICQBHTUPEK-UHFFFAOYSA-N
XLogP3.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.55
H-Bond Donors ≤ 50
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 2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine?
The IUPAC name of 2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine (CID 65003847) is 2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine.
What is the SMILES notation for 2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine?
The canonical SMILES for 2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine is CCC(CC)(CBr)CN(C)CC1CCOCC1.
What is the InChIKey of 2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine?
The InChIKey is IZGIICQBHTUPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BrNO/c1-4-14(5-2,11-15)12-16(3)10-13-6-8-17-9-7-13/h13H,4-12H2,1-3H3.
What are the key properties of 2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine?
2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine has a molecular weight of 306.29 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine is sourced from PubChem (CID 65003847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).