3-bromo-4-ethyl-1-(oxan-2-ylmethyl)pyrrolidine

C12H22BrNO — CID 130857569

IUPAC3-bromo-4-ethyl-1-(oxan-2-ylmethyl)pyrrolidine
SMILESCCC1CN(CC2CCCCO2)CC1Br
InChIInChI=1S/C12H22BrNO/c1-2-10-7-14(9-12(10)13)8-11-5-3-4-6-15-11/h10-12H,2-9H2,1H3
InChIKeyACOPQWHGGKRQMP-UHFFFAOYSA-N
MW276.22 g/mol
LogP2.66
Rot. Bonds3

About 3-bromo-4-ethyl-1-(oxan-2-ylmethyl)pyrrolidine

3-bromo-4-ethyl-1-(oxan-2-ylmethyl)pyrrolidine (PubChem CID 130857569) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is 3-bromo-4-ethyl-1-(oxan-2-ylmethyl)pyrrolidine.

Molecular Properties

Compound Name3-bromo-4-ethyl-1-(oxan-2-ylmethyl)pyrrolidine
PubChem CID130857569
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name3-bromo-4-ethyl-1-(oxan-2-ylmethyl)pyrrolidine
SMILESCCC1CN(CC2CCCCO2)CC1Br
InChIInChI=1S/C12H22BrNO/c1-2-10-7-14(9-12(10)13)8-11-5-3-4-6-15-11/h10-12H,2-9H2,1H3
InChIKeyACOPQWHGGKRQMP-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

4-ethyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-ol
CID 130871454
4-methyl-1-(oxan-2-ylmethyl)pyrrolidin-3-ol
CID 127008908
3-ethyl-1-(oxolan-2-ylmethyl)-N-propylpiperidin-4-amine
CID 114507661
5-methyl-1-(oxan-2-ylmethyl)piperidin-3-amine
CID 79993170
1-(oxolan-2-ylmethyl)azetidin-3-amine
CID 63760708
4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63721061
1-(oxan-2-ylmethyl)piperazine
CID 14981447
4-(oxan-2-ylmethyl)morpholine-2-carbonitrile
CID 112734106
(3S)-1-(oxan-2-ylmethyl)piperidin-3-ol
CID 107225728
N-methyl-1-[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]methanamine
CID 62512958
3-ethyl-1-[(4-ethylmorpholin-2-yl)methyl]piperidin-4-amine
CID 81460895
1-(2-methoxyethyl)-4-[[(2S)-oxan-2-yl]methyl]piperazine
CID 94532596

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethyl-1-(oxan-2-ylmethyl)pyrrolidine?
The IUPAC name of 3-bromo-4-ethyl-1-(oxan-2-ylmethyl)pyrrolidine (CID 130857569) is 3-bromo-4-ethyl-1-(oxan-2-ylmethyl)pyrrolidine.
What is the SMILES notation for 3-bromo-4-ethyl-1-(oxan-2-ylmethyl)pyrrolidine?
The canonical SMILES for 3-bromo-4-ethyl-1-(oxan-2-ylmethyl)pyrrolidine is CCC1CN(CC2CCCCO2)CC1Br.
What is the InChIKey of 3-bromo-4-ethyl-1-(oxan-2-ylmethyl)pyrrolidine?
The InChIKey is ACOPQWHGGKRQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c1-2-10-7-14(9-12(10)13)8-11-5-3-4-6-15-11/h10-12H,2-9H2,1H3.
What are the key properties of 3-bromo-4-ethyl-1-(oxan-2-ylmethyl)pyrrolidine?
3-bromo-4-ethyl-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-bromo-4-ethyl-1-(oxan-2-ylmethyl)pyrrolidine is sourced from PubChem (CID 130857569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).