3-(3-bromophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]cyclobutan-1-amine

C17H20BrNS — CID 65246365

IUPAC3-(3-bromophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]cyclobutan-1-amine
SMILESCc1cc(CNC2CC(c3cccc(Br)c3)C2)sc1C
InChIInChI=1S/C17H20BrNS/c1-11-6-17(20-12(11)2)10-19-16-8-14(9-16)13-4-3-5-15(18)7-13/h3-7,14,16,19H,8-10H2,1-2H3
InChIKeyZOVXAIKLUYRJPD-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.16
Rot. Bonds4

About 3-(3-bromophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]cyclobutan-1-amine

3-(3-bromophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]cyclobutan-1-amine (PubChem CID 65246365) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]cyclobutan-1-amine
PubChem CID65246365
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC Name3-(3-bromophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]cyclobutan-1-amine
SMILESCc1cc(CNC2CC(c3cccc(Br)c3)C2)sc1C
InChIInChI=1S/C17H20BrNS/c1-11-6-17(20-12(11)2)10-19-16-8-14(9-16)13-4-3-5-15(18)7-13/h3-7,14,16,19H,8-10H2,1-2H3
InChIKeyZOVXAIKLUYRJPD-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromophenyl)-N-[(5-bromothiophen-2-yl)methyl]cyclobutan-1-amine
CID 63452022
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-(4-fluorophenyl)cyclobutan-1-amine
CID 65246623
3-(3-bromophenyl)-N-prop-2-enylcyclobutan-1-amine
CID 43632521
3-(3-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclobutan-1-amine
CID 115989351
3-(3-bromophenyl)-N-[(1-methylcyclopentyl)methyl]cyclobutan-1-amine
CID 63821467
N-[2-[[3-(3-bromophenyl)cyclobutyl]amino]ethyl]acetamide
CID 43634641
3-[[3-(3-bromophenyl)cyclobutyl]amino]-2,2-dimethylpropanamide
CID 106704288
3-(3-bromophenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]cyclobutan-1-amine
CID 106704291
4-[[3-(3-bromophenyl)cyclobutyl]amino]butan-1-ol
CID 106840971
3-(3-bromophenyl)-N-[(2,4-difluorophenyl)methyl]cyclobutan-1-amine
CID 62223797
N-[(4,5-dimethylthiophen-2-yl)methyl]thian-4-amine
CID 65246378
3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid
CID 43635224

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-(3-bromophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]cyclobutan-1-amine (CID 65246365) is 3-(3-bromophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-(3-bromophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-(3-bromophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]cyclobutan-1-amine is Cc1cc(CNC2CC(c3cccc(Br)c3)C2)sc1C.
What is the InChIKey of 3-(3-bromophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]cyclobutan-1-amine?
The InChIKey is ZOVXAIKLUYRJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-11-6-17(20-12(11)2)10-19-16-8-14(9-16)13-4-3-5-15(18)7-13/h3-7,14,16,19H,8-10H2,1-2H3.
What are the key properties of 3-(3-bromophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]cyclobutan-1-amine?
3-(3-bromophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]cyclobutan-1-amine has a molecular weight of 350.33 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 65246365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).