3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine

C16H22BrN3O — CID 106949268

IUPAC3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine
SMILESCC(C)CCOCCNc1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C16H22BrN3O/c1-11(2)5-7-21-8-6-19-15-4-3-14(18)13-9-12(17)10-20-16(13)15/h3-4,9-11,19H,5-8,18H2,1-2H3
InChIKeyNEHNBNOFPKUBQA-UHFFFAOYSA-N
MW352.28 g/mol
LogP4.05
Rot. Bonds7

About 3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine

3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine (PubChem CID 106949268) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine.

Molecular Properties

Compound Name3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine
PubChem CID106949268
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine
SMILESCC(C)CCOCCNc1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C16H22BrN3O/c1-11(2)5-7-21-8-6-19-15-4-3-14(18)13-9-12(17)10-20-16(13)15/h3-4,9-11,19H,5-8,18H2,1-2H3
InChIKeyNEHNBNOFPKUBQA-UHFFFAOYSA-N
XLogP4.05
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 54.05
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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Related Compounds

3-bromo-8-N-(2-cyclopentyloxyethyl)quinoline-5,8-diamine
CID 106949384
3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine
CID 106949636
4-[(5-amino-3-bromoquinolin-8-yl)amino]-1-methoxybutan-2-ol
CID 106243456
3-bromo-8-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine
CID 106036709
1-[(5-amino-3-bromoquinolin-8-yl)amino]pentan-3-ol
CID 106949641
3-bromo-8-N-pentylquinoline-5,8-diamine
CID 106948914
3-bromo-8-N-(3-methyl-2-propan-2-ylbutyl)quinoline-5,8-diamine
CID 106949703
3-bromo-8-N-pentan-2-ylquinoline-5,8-diamine
CID 106948910
3-bromo-8-N-(2-cyclohexylethyl)quinoline-5,8-diamine
CID 106949103
3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol
CID 106949477
4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline
CID 55195414
3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine
CID 106007211

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine?
The IUPAC name of 3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine (CID 106949268) is 3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine.
What is the SMILES notation for 3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine?
The canonical SMILES for 3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine is CC(C)CCOCCNc1ccc(N)c2cc(Br)cnc12.
What is the InChIKey of 3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine?
The InChIKey is NEHNBNOFPKUBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-11(2)5-7-21-8-6-19-15-4-3-14(18)13-9-12(17)10-20-16(13)15/h3-4,9-11,19H,5-8,18H2,1-2H3.
What are the key properties of 3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine?
3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine has a molecular weight of 352.28 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine is sourced from PubChem (CID 106949268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).