3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine

C14H18BrN3S — CID 106949636

IUPAC3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine
SMILESCSC(C)CCNc1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C14H18BrN3S/c1-9(19-2)5-6-17-13-4-3-12(16)11-7-10(15)8-18-14(11)13/h3-4,7-9,17H,5-6,16H2,1-2H3
InChIKeyUESUQCPXJBFRQM-UHFFFAOYSA-N
MW340.29 g/mol
LogP4.13
Rot. Bonds5

About 3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine

3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine (PubChem CID 106949636) has the molecular formula C14H18BrN3S and a molecular weight of 340.29 g/mol. Its IUPAC name is 3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine.

Molecular Properties

Compound Name3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine
PubChem CID106949636
Molecular FormulaC14H18BrN3S
Molecular Weight340.29 g/mol
Exact Mass339.04
IUPAC Name3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine
SMILESCSC(C)CCNc1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C14H18BrN3S/c1-9(19-2)5-6-17-13-4-3-12(16)11-7-10(15)8-18-14(11)13/h3-4,7-9,17H,5-6,16H2,1-2H3
InChIKeyUESUQCPXJBFRQM-UHFFFAOYSA-N
XLogP4.13
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-amino-3-bromoquinolin-8-yl)amino]pentan-3-ol
CID 106949641
3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine
CID 106949268
4-[(5-amino-3-bromoquinolin-8-yl)amino]-1-methoxybutan-2-ol
CID 106243456
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-[3-[methyl(propan-2-yl)amino]propyl]quinoline-5,8-diamine
CID 106036709
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
3-bromo-8-N-(2-cyclopentyloxyethyl)quinoline-5,8-diamine
CID 106949384
3-bromo-8-N-(3-cyclopentylpropyl)quinoline-5,8-diamine
CID 106007211
3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine
CID 106949431

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine?
The IUPAC name of 3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine (CID 106949636) is 3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine.
What is the SMILES notation for 3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine?
The canonical SMILES for 3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine is CSC(C)CCNc1ccc(N)c2cc(Br)cnc12.
What is the InChIKey of 3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine?
The InChIKey is UESUQCPXJBFRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S/c1-9(19-2)5-6-17-13-4-3-12(16)11-7-10(15)8-18-14(11)13/h3-4,7-9,17H,5-6,16H2,1-2H3.
What are the key properties of 3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine?
3-bromo-8-N-(3-methylsulfanylbutyl)quinoline-5,8-diamine has a molecular weight of 340.29 g/mol, XLogP of 4.13, 5 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-methylsulfanylbutyl)quinoline-5,8-diamine is sourced from PubChem (CID 106949636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).