N-[3-(4-bromophenyl)cyclobutyl]-4-methylsulfanylaniline

C17H18BrNS — CID 43633067

IUPACN-[3-(4-bromophenyl)cyclobutyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NC2CC(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C17H18BrNS/c1-20-17-8-6-15(7-9-17)19-16-10-13(11-16)12-2-4-14(18)5-3-12/h2-9,13,16,19H,10-11H2,1H3
InChIKeyPMBKPSYKVPFXBE-UHFFFAOYSA-N
MW348.31 g/mol
LogP5.53
Rot. Bonds4

About N-[3-(4-bromophenyl)cyclobutyl]-4-methylsulfanylaniline

N-[3-(4-bromophenyl)cyclobutyl]-4-methylsulfanylaniline (PubChem CID 43633067) has the molecular formula C17H18BrNS and a molecular weight of 348.31 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)cyclobutyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)cyclobutyl]-4-methylsulfanylaniline
PubChem CID43633067
Molecular FormulaC17H18BrNS
Molecular Weight348.31 g/mol
Exact Mass347.03
IUPAC NameN-[3-(4-bromophenyl)cyclobutyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NC2CC(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C17H18BrNS/c1-20-17-8-6-15(7-9-17)19-16-10-13(11-16)12-2-4-14(18)5-3-12/h2-9,13,16,19H,10-11H2,1H3
InChIKeyPMBKPSYKVPFXBE-UHFFFAOYSA-N
XLogP5.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.31
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(2-bromophenyl)cyclobutyl]-4-methylsulfanylaniline
CID 43633071
3-bromo-N-[3-(4-bromophenyl)cyclobutyl]aniline
CID 43633547
1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 76972933
2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline
CID 63425282
N-[3-(4-bromophenyl)cyclobutyl]-3-iodoaniline
CID 43635062
N-(4-methylsulfanylphenyl)oxetan-3-amine
CID 63623834
5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline
CID 43729681
3-bromo-5-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 107582526
4-[[3-(4-methylphenyl)cyclobutyl]amino]phenol
CID 43742864
N-[3-(3-bromophenyl)cyclobutyl]-4-fluoroaniline
CID 43633558
4-fluoro-N-(3-phenylcyclobutyl)aniline
CID 43632156
4-N-(4-methylsulfanylphenyl)cyclohexane-1,4-diamine
CID 79736798

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)cyclobutyl]-4-methylsulfanylaniline?
The IUPAC name of N-[3-(4-bromophenyl)cyclobutyl]-4-methylsulfanylaniline (CID 43633067) is N-[3-(4-bromophenyl)cyclobutyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[3-(4-bromophenyl)cyclobutyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[3-(4-bromophenyl)cyclobutyl]-4-methylsulfanylaniline is CSc1ccc(NC2CC(c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of N-[3-(4-bromophenyl)cyclobutyl]-4-methylsulfanylaniline?
The InChIKey is PMBKPSYKVPFXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNS/c1-20-17-8-6-15(7-9-17)19-16-10-13(11-16)12-2-4-14(18)5-3-12/h2-9,13,16,19H,10-11H2,1H3.
What are the key properties of N-[3-(4-bromophenyl)cyclobutyl]-4-methylsulfanylaniline?
N-[3-(4-bromophenyl)cyclobutyl]-4-methylsulfanylaniline has a molecular weight of 348.31 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)cyclobutyl]-4-methylsulfanylaniline is sourced from PubChem (CID 43633067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).