N-[3-(2-bromophenyl)cyclobutyl]-4-methylsulfanylaniline

C17H18BrNS — CID 43633071

IUPACN-[3-(2-bromophenyl)cyclobutyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NC2CC(c3ccccc3Br)C2)cc1
InChIInChI=1S/C17H18BrNS/c1-20-15-8-6-13(7-9-15)19-14-10-12(11-14)16-4-2-3-5-17(16)18/h2-9,12,14,19H,10-11H2,1H3
InChIKeyBPMHFIFSBNXANM-UHFFFAOYSA-N
MW348.31 g/mol
LogP5.53
Rot. Bonds4

About N-[3-(2-bromophenyl)cyclobutyl]-4-methylsulfanylaniline

N-[3-(2-bromophenyl)cyclobutyl]-4-methylsulfanylaniline (PubChem CID 43633071) has the molecular formula C17H18BrNS and a molecular weight of 348.31 g/mol. Its IUPAC name is N-[3-(2-bromophenyl)cyclobutyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[3-(2-bromophenyl)cyclobutyl]-4-methylsulfanylaniline
PubChem CID43633071
Molecular FormulaC17H18BrNS
Molecular Weight348.31 g/mol
Exact Mass347.03
IUPAC NameN-[3-(2-bromophenyl)cyclobutyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NC2CC(c3ccccc3Br)C2)cc1
InChIInChI=1S/C17H18BrNS/c1-20-15-8-6-13(7-9-15)19-14-10-12(11-14)16-4-2-3-5-17(16)18/h2-9,12,14,19H,10-11H2,1H3
InChIKeyBPMHFIFSBNXANM-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-propan-2-ylaniline
CID 43633251
N-[3-(4-bromophenyl)cyclobutyl]-4-methylsulfanylaniline
CID 43633067
4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline
CID 82859860
2-bromo-N-[3-(2-bromophenyl)cyclobutyl]aniline
CID 43633521
3-[[3-(2-bromophenyl)cyclobutyl]amino]phenol
CID 43634745
N-[3-(2-bromophenyl)cyclobutyl]-1H-pyrazol-4-amine
CID 43635550
2,4,6-tribromo-N-[3-(2-bromophenyl)cyclobutyl]aniline
CID 63425206
N-[3-(2-bromophenyl)cyclobutyl]-1-benzothiophen-5-amine
CID 43687891
3-(2-bromophenyl)-N-propan-2-ylcyclobutan-1-amine
CID 43632648
N-[3-(2-bromophenyl)cyclobutyl]-3-ethoxyaniline
CID 63452973
3-(2-bromophenyl)-N-(2-methyl-2-methylsulfanylpropyl)cyclobutan-1-amine
CID 113478701
N-[3-(2-bromophenyl)cyclobutyl]-2,5-dimethylaniline
CID 43634016

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromophenyl)cyclobutyl]-4-methylsulfanylaniline?
The IUPAC name of N-[3-(2-bromophenyl)cyclobutyl]-4-methylsulfanylaniline (CID 43633071) is N-[3-(2-bromophenyl)cyclobutyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[3-(2-bromophenyl)cyclobutyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[3-(2-bromophenyl)cyclobutyl]-4-methylsulfanylaniline is CSc1ccc(NC2CC(c3ccccc3Br)C2)cc1.
What is the InChIKey of N-[3-(2-bromophenyl)cyclobutyl]-4-methylsulfanylaniline?
The InChIKey is BPMHFIFSBNXANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNS/c1-20-15-8-6-13(7-9-15)19-14-10-12(11-14)16-4-2-3-5-17(16)18/h2-9,12,14,19H,10-11H2,1H3.
What are the key properties of N-[3-(2-bromophenyl)cyclobutyl]-4-methylsulfanylaniline?
N-[3-(2-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-(2-bromophenyl)cyclobutyl]-4-methylsulfanylaniline is sourced from PubChem (CID 43633071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).