N-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine

C15H19BrN2S — CID 115968069

IUPACN-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCc1ccc(Br)c2cccnc12
InChIInChI=1S/C15H19BrN2S/c1-11(19-2)7-9-17-10-12-5-6-14(16)13-4-3-8-18-15(12)13/h3-6,8,11,17H,7,9-10H2,1-2H3
InChIKeyOIHUCZWHJBZBGE-UHFFFAOYSA-N
MW339.30 g/mol
LogP4.23
Rot. Bonds6

About N-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine

N-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine (PubChem CID 115968069) has the molecular formula C15H19BrN2S and a molecular weight of 339.30 g/mol. Its IUPAC name is N-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine
PubChem CID115968069
Molecular FormulaC15H19BrN2S
Molecular Weight339.30 g/mol
Exact Mass338.05
IUPAC NameN-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCc1ccc(Br)c2cccnc12
InChIInChI=1S/C15H19BrN2S/c1-11(19-2)7-9-17-10-12-5-6-14(16)13-4-3-8-18-15(12)13/h3-6,8,11,17H,7,9-10H2,1-2H3
InChIKeyOIHUCZWHJBZBGE-UHFFFAOYSA-N
XLogP4.23
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromoquinolin-8-yl)methyl]-3-methylbutan-1-amine
CID 112617661
5-[(5-bromoquinolin-8-yl)methylamino]pentan-2-ol
CID 107267644
N-[(5-bromoquinolin-8-yl)methyl]butan-1-amine
CID 112617660
N-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 103943704
2-N-[(5-bromoquinolin-8-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 112617830
N-[(5-bromoquinolin-8-yl)methyl]-2-(2-methoxyethoxy)ethanamine
CID 115959258
4-(5-bromoquinolin-8-yl)-N-methylbutan-2-amine
CID 112618640
4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid
CID 112617701
N-[(5-bromoquinolin-8-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 115959068
1-(5-bromoquinolin-8-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 115959018
N-[(5-bromoquinolin-8-yl)methyl]-1-phenylethanamine
CID 115958942
N-[(5-bromoquinolin-8-yl)methyl]-1-cyclopropylethanamine
CID 112617689

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine (CID 115968069) is N-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine is CSC(C)CCNCc1ccc(Br)c2cccnc12.
What is the InChIKey of N-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is OIHUCZWHJBZBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2S/c1-11(19-2)7-9-17-10-12-5-6-14(16)13-4-3-8-18-15(12)13/h3-6,8,11,17H,7,9-10H2,1-2H3.
What are the key properties of N-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine?
N-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 339.30 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115968069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).