4-(2-bromoethyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine

C12H24BrNO — CID 123168061

IUPAC4-(2-bromoethyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine
SMILESCC(C)(C)OCN1CCC(CCBr)CC1
InChIInChI=1S/C12H24BrNO/c1-12(2,3)15-10-14-8-5-11(4-7-13)6-9-14/h11H,4-10H2,1-3H3
InChIKeyKMDAWXRUKNLCQQ-UHFFFAOYSA-N
MW278.23 g/mol
LogP3.26
Rot. Bonds4

About 4-(2-bromoethyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine

4-(2-bromoethyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine (PubChem CID 123168061) has the molecular formula C12H24BrNO and a molecular weight of 278.23 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine
PubChem CID123168061
Molecular FormulaC12H24BrNO
Molecular Weight278.23 g/mol
Exact Mass277.10
IUPAC Name4-(2-bromoethyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine
SMILESCC(C)(C)OCN1CCC(CCBr)CC1
InChIInChI=1S/C12H24BrNO/c1-12(2,3)15-10-14-8-5-11(4-7-13)6-9-14/h11H,4-10H2,1-3H3
InChIKeyKMDAWXRUKNLCQQ-UHFFFAOYSA-N
XLogP3.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 53.26
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

1-(2-bromoethyl)-4-propylpiperidine
CID 62206641
(1R,5S)-3-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 166905468
1-(methoxymethyl)-4-propylpiperidine
CID 18738071
3-(2-bromoethyl)-1-(3-methylbutyl)pyrrolidine
CID 114800350
4-[2-[3-(2-bromoethyl)pyrrolidin-1-yl]ethyl]morpholine
CID 114800432
2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]ethanamine
CID 114802641
1-[(2-methylpropan-2-yl)oxymethyl]-3-prop-2-enoxypyrrolidine
CID 139372320
2-[3-[(2-methylpropan-2-yl)oxymethyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 90738914
3-(2-bromoethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine
CID 114800427
3-(2-bromoethyl)-1-(cyclobutylmethyl)pyrrolidine
CID 114800298
1-(2-bromoethyl)-4-tert-butylcyclohexane
CID 22929646
3-(2-bromoethyl)-1-(2-methylsulfonylethyl)pyrrolidine
CID 114800434

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine?
The IUPAC name of 4-(2-bromoethyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine (CID 123168061) is 4-(2-bromoethyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine.
What is the SMILES notation for 4-(2-bromoethyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine?
The canonical SMILES for 4-(2-bromoethyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine is CC(C)(C)OCN1CCC(CCBr)CC1.
What is the InChIKey of 4-(2-bromoethyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine?
The InChIKey is KMDAWXRUKNLCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO/c1-12(2,3)15-10-14-8-5-11(4-7-13)6-9-14/h11H,4-10H2,1-3H3.
What are the key properties of 4-(2-bromoethyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine?
4-(2-bromoethyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine has a molecular weight of 278.23 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-[(2-methylpropan-2-yl)oxymethyl]piperidine is sourced from PubChem (CID 123168061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).