1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine

C13H27BrN2 — CID 64998808

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine
SMILESCCN1CCN(CC(CC)(CC)CBr)CC1
InChIInChI=1S/C13H27BrN2/c1-4-13(5-2,11-14)12-16-9-7-15(6-3)8-10-16/h4-12H2,1-3H3
InChIKeySMJJHAQTGURSKF-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.83
Rot. Bonds6

About 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine

1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine (PubChem CID 64998808) has the molecular formula C13H27BrN2 and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine
PubChem CID64998808
Molecular FormulaC13H27BrN2
Molecular Weight291.28 g/mol
Exact Mass290.14
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine
SMILESCCN1CCN(CC(CC)(CC)CBr)CC1
InChIInChI=1S/C13H27BrN2/c1-4-13(5-2,11-14)12-16-9-7-15(6-3)8-10-16/h4-12H2,1-3H3
InChIKeySMJJHAQTGURSKF-UHFFFAOYSA-N
XLogP2.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.83
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-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine
CID 65003379
1-[1-[2-(bromomethyl)-2-ethylbutyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 65003733
1,4,7,10,13,16-hexaethyl-1,4,7,10,13,16-hexazacyclooctadecane
CID 66730221
1-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]ethanol
CID 112628053
1,4-diethylpiperazine;sulfane
CID 177062456
1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine
CID 65003831
2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81102920
3-(4-ethylpiperazin-1-yl)-2,2-dimethylpropan-1-ol
CID 62270177
4,10-diethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane
CID 18740677
1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane
CID 65003407
methyl N-[1-[2-(bromomethyl)-2-ethylbutyl]pyrrolidin-3-yl]carbamate
CID 113402602
N-ethyl-1-(4-ethylpiperazin-1-yl)-2-methylpropan-2-amine
CID 62834273

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine (CID 64998808) is 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine is CCN1CCN(CC(CC)(CC)CBr)CC1.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine?
The InChIKey is SMJJHAQTGURSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrN2/c1-4-13(5-2,11-14)12-16-9-7-15(6-3)8-10-16/h4-12H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine?
1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine has a molecular weight of 291.28 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine is sourced from PubChem (CID 64998808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).