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C28H54N8CAS 110078-46-1502.80 g/mol

Open in Covalent MOL file
NNHNHHNNNHNHHN
Secondary amineTertiary amine

Properties

Molecular formula
C28H54N8
Molar mass
502.80 g/mol
Exact mass
502.4471 Da
logP
0.42Crippen estimate
Polar surface area
78.7 Ų
H-bond donors / acceptors
6 / 8
Rotatable bonds
4

Identifiers

CAS number
110078-46-1
SMILES
c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
InChIKey
YIQPUIGJQJDJOS-UHFFFAOYSA-N
InChI
InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2

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Names and synonyms

9 names
  • 1,4,8,11-Tetraazacyclotetradecane, 1,1′-[1,4-phenylenebis(methylene)]bis-
  • 1,1′-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane]
  • Mozobil
  • JKL 169
  • 1,1′-Xylyl bis-1.4,8,11 tetraaza cyclotetradecane
  • AMD 3100
  • SDZ SID 791
  • JM 3100
  • 1-[[4-(1,4,8,11-Tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane

Work with Plerixafor

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,1′-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane] hydrochloride (1:8)155148-31-589 % similar 1-[(4-Fluorophenyl)methyl]hexahydro-1H-1,4-diazepine76141-89-474 % similar 1-Benzylpiperazine2759-28-668 % similar 4-Benzylpiperazine hydrochloride110475-31-561 % similar Benzylpiperazine dihydrochloride5321-63-161 % similar 1-Benzylpiperidine2905-56-850 % similar 1-Piperonylpiperazine32231-06-449 % similar 1-(3-Fluorobenzyl)piperazine55513-19-447 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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