3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine

C16H23BrN4 — CID 106036709

IUPAC3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine
SMILESCC(C)N(C)CCCNc1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C16H23BrN4/c1-11(2)21(3)8-4-7-19-15-6-5-14(18)13-9-12(17)10-20-16(13)15/h5-6,9-11,19H,4,7-8,18H2,1-3H3
InChIKeyPOIKBAJNUDCZLN-UHFFFAOYSA-N
MW351.29 g/mol
LogP3.72
Rot. Bonds6

About 3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine

3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine (PubChem CID 106036709) has the molecular formula C16H23BrN4 and a molecular weight of 351.29 g/mol. Its IUPAC name is 3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine.

Molecular Properties

Compound Name3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine
PubChem CID106036709
Molecular FormulaC16H23BrN4
Molecular Weight351.29 g/mol
Exact Mass350.11
IUPAC Name3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine
SMILESCC(C)N(C)CCCNc1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C16H23BrN4/c1-11(2)21(3)8-4-7-19-15-6-5-14(18)13-9-12(17)10-20-16(13)15/h5-6,9-11,19H,4,7-8,18H2,1-3H3
InChIKeyPOIKBAJNUDCZLN-UHFFFAOYSA-N
XLogP3.72
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine?
The IUPAC name of 3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine (CID 106036709) is 3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine.
What is the SMILES notation for 3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine?
The canonical SMILES for 3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine is CC(C)N(C)CCCNc1ccc(N)c2cc(Br)cnc12.
What is the InChIKey of 3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine?
The InChIKey is POIKBAJNUDCZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4/c1-11(2)21(3)8-4-7-19-15-6-5-14(18)13-9-12(17)10-20-16(13)15/h5-6,9-11,19H,4,7-8,18H2,1-3H3.
What are the key properties of 3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine?
3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine has a molecular weight of 351.29 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine is sourced from PubChem (CID 106036709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).