3-(bromomethyl)-2-methyl-1-(oxan-2-ylmethyl)pyrrolidine

C12H22BrNO — CID 130979350

IUPAC3-(bromomethyl)-2-methyl-1-(oxan-2-ylmethyl)pyrrolidine
SMILESCC1C(CBr)CCN1CC1CCCCO1
InChIInChI=1S/C12H22BrNO/c1-10-11(8-13)5-6-14(10)9-12-4-2-3-7-15-12/h10-12H,2-9H2,1H3
InChIKeyQGUDOJWJPZLCPR-UHFFFAOYSA-N
MW276.22 g/mol
LogP2.66
Rot. Bonds3

About 3-(bromomethyl)-2-methyl-1-(oxan-2-ylmethyl)pyrrolidine

3-(bromomethyl)-2-methyl-1-(oxan-2-ylmethyl)pyrrolidine (PubChem CID 130979350) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is 3-(bromomethyl)-2-methyl-1-(oxan-2-ylmethyl)pyrrolidine.

Molecular Properties

Compound Name3-(bromomethyl)-2-methyl-1-(oxan-2-ylmethyl)pyrrolidine
PubChem CID130979350
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name3-(bromomethyl)-2-methyl-1-(oxan-2-ylmethyl)pyrrolidine
SMILESCC1C(CBr)CCN1CC1CCCCO1
InChIInChI=1S/C12H22BrNO/c1-10-11(8-13)5-6-14(10)9-12-4-2-3-7-15-12/h10-12H,2-9H2,1H3
InChIKeyQGUDOJWJPZLCPR-UHFFFAOYSA-N
XLogP2.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-amine
CID 83684198
2,3-dimethyl-1-(oxolan-2-ylmethyl)piperidin-4-amine
CID 79397410
(2S)-2-(bromomethyl)oxane
CID 13022883
2-(chloromethyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrrolidine
CID 102784519
4-(oxan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 71940074
[1-(oxan-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 62014346
[1-(oxan-2-ylmethyl)piperidin-2-yl]methanamine
CID 43591930
1-[1-(oxan-2-ylmethyl)azepan-2-yl]propan-2-ol
CID 114338640
1-(oxan-2-ylmethyl)piperidine-2-carboxylic acid
CID 43441213
2-(bromomethyl)-3-methyl-1-[3-(oxolan-2-yl)propyl]pyrrolidine
CID 102785673
3-bromo-4-ethyl-1-(oxan-2-ylmethyl)pyrrolidine
CID 130857569
4-(oxolan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 84583277

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-methyl-1-(oxan-2-ylmethyl)pyrrolidine?
The IUPAC name of 3-(bromomethyl)-2-methyl-1-(oxan-2-ylmethyl)pyrrolidine (CID 130979350) is 3-(bromomethyl)-2-methyl-1-(oxan-2-ylmethyl)pyrrolidine.
What is the SMILES notation for 3-(bromomethyl)-2-methyl-1-(oxan-2-ylmethyl)pyrrolidine?
The canonical SMILES for 3-(bromomethyl)-2-methyl-1-(oxan-2-ylmethyl)pyrrolidine is CC1C(CBr)CCN1CC1CCCCO1.
What is the InChIKey of 3-(bromomethyl)-2-methyl-1-(oxan-2-ylmethyl)pyrrolidine?
The InChIKey is QGUDOJWJPZLCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c1-10-11(8-13)5-6-14(10)9-12-4-2-3-7-15-12/h10-12H,2-9H2,1H3.
What are the key properties of 3-(bromomethyl)-2-methyl-1-(oxan-2-ylmethyl)pyrrolidine?
3-(bromomethyl)-2-methyl-1-(oxan-2-ylmethyl)pyrrolidine has a molecular weight of 276.22 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-methyl-1-(oxan-2-ylmethyl)pyrrolidine is sourced from PubChem (CID 130979350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).