1,4-dibromobutane;bis(N,N-diethylethanamine)

C16H38Br2N2 — CID 90390168

IUPAC1,4-dibromobutane;bis(N,N-diethylethanamine)
SMILESBrCCCCBr.CCN(CC)CC.CCN(CC)CC
InChIInChI=1S/2C6H15N.C4H8Br2/c2*1-4-7(5-2)6-3;5-3-1-2-4-6/h2*4-6H2,1-3H3;1-4H2
InChIKeyRHDXEMXSGJHZBR-UHFFFAOYSA-N
MW418.30 g/mol
LogP5.25
Rot. Bonds9

About 1,4-dibromobutane;bis(N,N-diethylethanamine)

1,4-dibromobutane;bis(N,N-diethylethanamine) (PubChem CID 90390168) has the molecular formula C16H38Br2N2 and a molecular weight of 418.30 g/mol. Its IUPAC name is 1,4-dibromobutane;bis(N,N-diethylethanamine).

Molecular Properties

Compound Name1,4-dibromobutane;bis(N,N-diethylethanamine)
PubChem CID90390168
Molecular FormulaC16H38Br2N2
Molecular Weight418.30 g/mol
Exact Mass416.14
IUPAC Name1,4-dibromobutane;bis(N,N-diethylethanamine)
SMILESBrCCCCBr.CCN(CC)CC.CCN(CC)CC
InChIInChI=1S/2C6H15N.C4H8Br2/c2*1-4-7(5-2)6-3;5-3-1-2-4-6/h2*4-6H2,1-3H3;1-4H2
InChIKeyRHDXEMXSGJHZBR-UHFFFAOYSA-N
XLogP5.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.30
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,5-dibromopentane;N,N-diethylethanamine
CID 174758884
1-bromohexadecane;N,N-diethylethanamine
CID 87113949
1-bromobutane;N,N-diethylethanamine
CID 87357591
N,N-diethylethanamine;ethane
CID 22114990
N'-(3-bromopropyl)-N,N,N'-triethylethane-1,2-diamine
CID 107913911
N,N-diethylethanamine chloride
CID 22292735
bis(N,N-diethylethanamine);dihydrate
CID 173331052
N,N-diethylethanamine;palladium(2+)
CID 22219787
CID 175820473
CID 175820473
CID 173397842
CID 173397842
aluminum;N,N-diethylethanamine;trichloride
CID 86649339
N,N-diethylethanamine;λ2-stannane;dihydrochloride
CID 175189079

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromobutane;bis(N,N-diethylethanamine)?
The IUPAC name of 1,4-dibromobutane;bis(N,N-diethylethanamine) (CID 90390168) is 1,4-dibromobutane;bis(N,N-diethylethanamine).
What is the SMILES notation for 1,4-dibromobutane;bis(N,N-diethylethanamine)?
The canonical SMILES for 1,4-dibromobutane;bis(N,N-diethylethanamine) is BrCCCCBr.CCN(CC)CC.CCN(CC)CC.
What is the InChIKey of 1,4-dibromobutane;bis(N,N-diethylethanamine)?
The InChIKey is RHDXEMXSGJHZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15N.C4H8Br2/c2*1-4-7(5-2)6-3;5-3-1-2-4-6/h2*4-6H2,1-3H3;1-4H2.
What are the key properties of 1,4-dibromobutane;bis(N,N-diethylethanamine)?
1,4-dibromobutane;bis(N,N-diethylethanamine) has a molecular weight of 418.30 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromobutane;bis(N,N-diethylethanamine) is sourced from PubChem (CID 90390168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).