1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-(methoxymethyl)pyrrolidine

C13H26BrNO — CID 65015225

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-(methoxymethyl)pyrrolidine
SMILESCOCC1CCN(CC(CBr)C(C)(C)C)C1
InChIInChI=1S/C13H26BrNO/c1-13(2,3)12(7-14)9-15-6-5-11(8-15)10-16-4/h11-12H,5-10H2,1-4H3
InChIKeyQBGAKZXLPCXHFT-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.01
Rot. Bonds5

About 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-(methoxymethyl)pyrrolidine

1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-(methoxymethyl)pyrrolidine (PubChem CID 65015225) has the molecular formula C13H26BrNO and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-(methoxymethyl)pyrrolidine
PubChem CID65015225
Molecular FormulaC13H26BrNO
Molecular Weight292.26 g/mol
Exact Mass291.12
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-(methoxymethyl)pyrrolidine
SMILESCOCC1CCN(CC(CBr)C(C)(C)C)C1
InChIInChI=1S/C13H26BrNO/c1-13(2,3)12(7-14)9-15-6-5-11(8-15)10-16-4/h11-12H,5-10H2,1-4H3
InChIKeyQBGAKZXLPCXHFT-UHFFFAOYSA-N
XLogP3.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.01
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

(3S)-3-(methoxymethyl)-1-(2-methylpropyl)pyrrolidine
CID 89358409
1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-ethylazepane
CID 65015031
1-[3-(methoxymethyl)pyrrolidin-1-yl]-4,4-dimethylpentan-3-ol
CID 64581992
3-[3-(methoxymethyl)pyrrolidin-1-yl]propane-1,2-diol
CID 115773044
1-[3-(methoxymethyl)pyrrolidin-1-yl]-N,4,4-trimethylpentan-3-amine
CID 64583577
1-[4-(methoxymethyl)piperidin-1-yl]-N,3,3-trimethylbutan-2-amine
CID 63973269
1-[2-(bromomethyl)-3,3-dimethylbutyl]-N-methylpiperidine-3-carboxamide
CID 103197800
3,3,3-trifluoro-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]propanoic acid
CID 80995914
N-ethyl-1-[3-(methoxymethyl)pyrrolidin-1-yl]pentan-2-amine
CID 64569701
2-amino-3-[3-(methoxymethyl)pyrrolidin-1-yl]propanoic acid
CID 64599478
methyl 2-amino-3-[3-(methoxymethyl)pyrrolidin-1-yl]propanoate
CID 64583945
3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 64582008

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-(methoxymethyl)pyrrolidine?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-(methoxymethyl)pyrrolidine (CID 65015225) is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-(methoxymethyl)pyrrolidine.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-(methoxymethyl)pyrrolidine?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-(methoxymethyl)pyrrolidine is COCC1CCN(CC(CBr)C(C)(C)C)C1.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-(methoxymethyl)pyrrolidine?
The InChIKey is QBGAKZXLPCXHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BrNO/c1-13(2,3)12(7-14)9-15-6-5-11(8-15)10-16-4/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-(methoxymethyl)pyrrolidine?
1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-(methoxymethyl)pyrrolidine has a molecular weight of 292.26 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 65015225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).