1-[[2-(bromomethyl)-3,3-dimethylbutyl]-methylamino]-3-methoxypropan-2-ol

C12H26BrNO2 — CID 65015590

IUPAC1-[[2-(bromomethyl)-3,3-dimethylbutyl]-methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)CC(CBr)C(C)(C)C
InChIInChI=1S/C12H26BrNO2/c1-12(2,3)10(6-13)7-14(4)8-11(15)9-16-5/h10-11,15H,6-9H2,1-5H3
InChIKeyFNUMUHXTPCATFB-UHFFFAOYSA-N
MW296.25 g/mol
LogP1.98
Rot. Bonds7

About 1-[[2-(bromomethyl)-3,3-dimethylbutyl]-methylamino]-3-methoxypropan-2-ol

1-[[2-(bromomethyl)-3,3-dimethylbutyl]-methylamino]-3-methoxypropan-2-ol (PubChem CID 65015590) has the molecular formula C12H26BrNO2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 1-[[2-(bromomethyl)-3,3-dimethylbutyl]-methylamino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[[2-(bromomethyl)-3,3-dimethylbutyl]-methylamino]-3-methoxypropan-2-ol
PubChem CID65015590
Molecular FormulaC12H26BrNO2
Molecular Weight296.25 g/mol
Exact Mass295.11
IUPAC Name1-[[2-(bromomethyl)-3,3-dimethylbutyl]-methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)CC(CBr)C(C)(C)C
InChIInChI=1S/C12H26BrNO2/c1-12(2,3)10(6-13)7-14(4)8-11(15)9-16-5/h10-11,15H,6-9H2,1-5H3
InChIKeyFNUMUHXTPCATFB-UHFFFAOYSA-N
XLogP1.98
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[[2-(bromomethyl)-3,3-dimethylbutyl]-methylamino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[[2-(bromomethyl)-3,3-dimethylbutyl]-methylamino]-3-methoxypropan-2-ol (CID 65015590) is 1-[[2-(bromomethyl)-3,3-dimethylbutyl]-methylamino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[[2-(bromomethyl)-3,3-dimethylbutyl]-methylamino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[[2-(bromomethyl)-3,3-dimethylbutyl]-methylamino]-3-methoxypropan-2-ol is COCC(O)CN(C)CC(CBr)C(C)(C)C.
What is the InChIKey of 1-[[2-(bromomethyl)-3,3-dimethylbutyl]-methylamino]-3-methoxypropan-2-ol?
The InChIKey is FNUMUHXTPCATFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26BrNO2/c1-12(2,3)10(6-13)7-14(4)8-11(15)9-16-5/h10-11,15H,6-9H2,1-5H3.
What are the key properties of 1-[[2-(bromomethyl)-3,3-dimethylbutyl]-methylamino]-3-methoxypropan-2-ol?
1-[[2-(bromomethyl)-3,3-dimethylbutyl]-methylamino]-3-methoxypropan-2-ol has a molecular weight of 296.25 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(bromomethyl)-3,3-dimethylbutyl]-methylamino]-3-methoxypropan-2-ol is sourced from PubChem (CID 65015590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).