7-bromo-4-N-(2-ethyl-2-methylbutyl)quinoline-3,4-diamine;2-cyclobutylpropan-2-ylcyclobutane

C27H42BrN3 — CID 177002757

IUPAC7-bromo-4-N-(2-ethyl-2-methylbutyl)quinoline-3,4-diamine;2-cyclobutylpropan-2-ylcyclobutane
SMILESCC(C)(C1CCC1)C1CCC1.CCC(C)(CC)CNc1c(N)cnc2cc(Br)ccc12
InChIInChI=1S/C16H22BrN3.C11H20/c1-4-16(3,5-2)10-20-15-12-7-6-11(17)8-14(12)19-9-13(15)18;1-11(2,9-5-3-6-9)10-7-4-8-10/h6-9H,4-5,10,18H2,1-3H3,(H,19,20);9-10H,3-8H2,1-2H3
InChIKeyFVBSFZPXKQLAQG-UHFFFAOYSA-N
MW488.56 g/mol
LogP8.43
Rot. Bonds7

About 7-bromo-4-N-(2-ethyl-2-methylbutyl)quinoline-3,4-diamine;2-cyclobutylpropan-2-ylcyclobutane

7-bromo-4-N-(2-ethyl-2-methylbutyl)quinoline-3,4-diamine;2-cyclobutylpropan-2-ylcyclobutane (PubChem CID 177002757) has the molecular formula C27H42BrN3 and a molecular weight of 488.56 g/mol. Its IUPAC name is 7-bromo-4-N-(2-ethyl-2-methylbutyl)quinoline-3,4-diamine;2-cyclobutylpropan-2-ylcyclobutane.

Molecular Properties

Compound Name7-bromo-4-N-(2-ethyl-2-methylbutyl)quinoline-3,4-diamine;2-cyclobutylpropan-2-ylcyclobutane
PubChem CID177002757
Molecular FormulaC27H42BrN3
Molecular Weight488.56 g/mol
Exact Mass487.26
IUPAC Name7-bromo-4-N-(2-ethyl-2-methylbutyl)quinoline-3,4-diamine;2-cyclobutylpropan-2-ylcyclobutane
SMILESCC(C)(C1CCC1)C1CCC1.CCC(C)(CC)CNc1c(N)cnc2cc(Br)ccc12
InChIInChI=1S/C16H22BrN3.C11H20/c1-4-16(3,5-2)10-20-15-12-7-6-11(17)8-14(12)19-9-13(15)18;1-11(2,9-5-3-6-9)10-7-4-8-10/h6-9H,4-5,10,18H2,1-3H3,(H,19,20);9-10H,3-8H2,1-2H3
InChIKeyFVBSFZPXKQLAQG-UHFFFAOYSA-N
XLogP8.43
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-N-(2-ethyl-2-methylbutyl)quinoline-3,4-diamine;2-cyclobutylpropan-2-ylcyclobutane?
The IUPAC name of 7-bromo-4-N-(2-ethyl-2-methylbutyl)quinoline-3,4-diamine;2-cyclobutylpropan-2-ylcyclobutane (CID 177002757) is 7-bromo-4-N-(2-ethyl-2-methylbutyl)quinoline-3,4-diamine;2-cyclobutylpropan-2-ylcyclobutane.
What is the SMILES notation for 7-bromo-4-N-(2-ethyl-2-methylbutyl)quinoline-3,4-diamine;2-cyclobutylpropan-2-ylcyclobutane?
The canonical SMILES for 7-bromo-4-N-(2-ethyl-2-methylbutyl)quinoline-3,4-diamine;2-cyclobutylpropan-2-ylcyclobutane is CC(C)(C1CCC1)C1CCC1.CCC(C)(CC)CNc1c(N)cnc2cc(Br)ccc12.
What is the InChIKey of 7-bromo-4-N-(2-ethyl-2-methylbutyl)quinoline-3,4-diamine;2-cyclobutylpropan-2-ylcyclobutane?
The InChIKey is FVBSFZPXKQLAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3.C11H20/c1-4-16(3,5-2)10-20-15-12-7-6-11(17)8-14(12)19-9-13(15)18;1-11(2,9-5-3-6-9)10-7-4-8-10/h6-9H,4-5,10,18H2,1-3H3,(H,19,20);9-10H,3-8H2,1-2H3.
What are the key properties of 7-bromo-4-N-(2-ethyl-2-methylbutyl)quinoline-3,4-diamine;2-cyclobutylpropan-2-ylcyclobutane?
7-bromo-4-N-(2-ethyl-2-methylbutyl)quinoline-3,4-diamine;2-cyclobutylpropan-2-ylcyclobutane has a molecular weight of 488.56 g/mol, XLogP of 8.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-N-(2-ethyl-2-methylbutyl)quinoline-3,4-diamine;2-cyclobutylpropan-2-ylcyclobutane is sourced from PubChem (CID 177002757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).