3-[[2-(bromomethyl)-3,3-dimethylbutyl]-cyclobutylamino]propan-1-ol

C14H28BrNO — CID 102869343

IUPAC3-[[2-(bromomethyl)-3,3-dimethylbutyl]-cyclobutylamino]propan-1-ol
SMILESCC(C)(C)C(CBr)CN(CCCO)C1CCC1
InChIInChI=1S/C14H28BrNO/c1-14(2,3)12(10-15)11-16(8-5-9-17)13-6-4-7-13/h12-13,17H,4-11H2,1-3H3
InChIKeyVXOLIRRIMSHQFM-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.28
Rot. Bonds7

About 3-[[2-(bromomethyl)-3,3-dimethylbutyl]-cyclobutylamino]propan-1-ol

3-[[2-(bromomethyl)-3,3-dimethylbutyl]-cyclobutylamino]propan-1-ol (PubChem CID 102869343) has the molecular formula C14H28BrNO and a molecular weight of 306.29 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)-3,3-dimethylbutyl]-cyclobutylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-(bromomethyl)-3,3-dimethylbutyl]-cyclobutylamino]propan-1-ol
PubChem CID102869343
Molecular FormulaC14H28BrNO
Molecular Weight306.29 g/mol
Exact Mass305.14
IUPAC Name3-[[2-(bromomethyl)-3,3-dimethylbutyl]-cyclobutylamino]propan-1-ol
SMILESCC(C)(C)C(CBr)CN(CCCO)C1CCC1
InChIInChI=1S/C14H28BrNO/c1-14(2,3)12(10-15)11-16(8-5-9-17)13-6-4-7-13/h12-13,17H,4-11H2,1-3H3
InChIKeyVXOLIRRIMSHQFM-UHFFFAOYSA-N
XLogP3.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.28
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 3-[[2-(bromomethyl)-3,3-dimethylbutyl]-cyclobutylamino]propan-1-ol?
The IUPAC name of 3-[[2-(bromomethyl)-3,3-dimethylbutyl]-cyclobutylamino]propan-1-ol (CID 102869343) is 3-[[2-(bromomethyl)-3,3-dimethylbutyl]-cyclobutylamino]propan-1-ol.
What is the SMILES notation for 3-[[2-(bromomethyl)-3,3-dimethylbutyl]-cyclobutylamino]propan-1-ol?
The canonical SMILES for 3-[[2-(bromomethyl)-3,3-dimethylbutyl]-cyclobutylamino]propan-1-ol is CC(C)(C)C(CBr)CN(CCCO)C1CCC1.
What is the InChIKey of 3-[[2-(bromomethyl)-3,3-dimethylbutyl]-cyclobutylamino]propan-1-ol?
The InChIKey is VXOLIRRIMSHQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BrNO/c1-14(2,3)12(10-15)11-16(8-5-9-17)13-6-4-7-13/h12-13,17H,4-11H2,1-3H3.
What are the key properties of 3-[[2-(bromomethyl)-3,3-dimethylbutyl]-cyclobutylamino]propan-1-ol?
3-[[2-(bromomethyl)-3,3-dimethylbutyl]-cyclobutylamino]propan-1-ol has a molecular weight of 306.29 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(bromomethyl)-3,3-dimethylbutyl]-cyclobutylamino]propan-1-ol is sourced from PubChem (CID 102869343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).