[1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine

C12H16BrNS — CID 117461520

IUPAC[1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine
SMILESCSc1ccc(C2(CN)CCC2)cc1Br
InChIInChI=1S/C12H16BrNS/c1-15-11-4-3-9(7-10(11)13)12(8-14)5-2-6-12/h3-4,7H,2,5-6,8,14H2,1H3
InChIKeyNXBHICFYBBANRR-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.55
Rot. Bonds3

About [1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine

[1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine (PubChem CID 117461520) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is [1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine
PubChem CID117461520
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC Name[1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine
SMILESCSc1ccc(C2(CN)CCC2)cc1Br
InChIInChI=1S/C12H16BrNS/c1-15-11-4-3-9(7-10(11)13)12(8-14)5-2-6-12/h3-4,7H,2,5-6,8,14H2,1H3
InChIKeyNXBHICFYBBANRR-UHFFFAOYSA-N
XLogP3.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(3-bromo-4-methylsulfanylphenyl)cyclopropyl]methanol
CID 105424442
4-[1-(aminomethyl)cyclobutyl]-2-bromo-N,N-dimethylaniline
CID 117455123
[1-(4-bromo-3-fluorophenyl)cyclopentyl]methanamine
CID 117432913
[1-(3-methoxy-4-methylsulfanylphenyl)cyclopropyl]methanamine
CID 117320792
[1-(4-methoxy-3-methylsulfanylphenyl)cyclohexyl]methanamine
CID 117418161
[1-(3-bromo-4-pentan-3-ylphenyl)cyclopropyl]methanamine
CID 117477395
[1-(3-bromo-4-chlorophenyl)cyclopropyl]methanamine
CID 83735493
1-[3-[1-(aminomethyl)cyclobutyl]phenyl]ethanol
CID 117113123
[1-(3-bromo-5-methylsulfanylphenyl)cyclopentyl]methanamine
CID 117483940
[1-(4-bromophenyl)cyclopentyl]methanamine
CID 43119067
[1-(4-propan-2-ylphenyl)cyclobutyl]methanamine
CID 28937935
[1-(7-bromo-2,3-dihydro-1H-inden-5-yl)cyclobutyl]methanamine
CID 117449610

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine?
The IUPAC name of [1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine (CID 117461520) is [1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine.
What is the SMILES notation for [1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine?
The canonical SMILES for [1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine is CSc1ccc(C2(CN)CCC2)cc1Br.
What is the InChIKey of [1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine?
The InChIKey is NXBHICFYBBANRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c1-15-11-4-3-9(7-10(11)13)12(8-14)5-2-6-12/h3-4,7H,2,5-6,8,14H2,1H3.
What are the key properties of [1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine?
[1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine has a molecular weight of 286.24 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine is sourced from PubChem (CID 117461520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).