N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine

C17H22BrNS — CID 65278365

IUPACN-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(C)c1C)c1sc(C)cc1Br
InChIInChI=1S/C17H22BrNS/c1-5-9-19-16(17-15(18)10-12(3)20-17)14-8-6-7-11(2)13(14)4/h6-8,10,16,19H,5,9H2,1-4H3
InChIKeyRFRQJINWKPUQCI-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.52
Rot. Bonds5

About N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine

N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine (PubChem CID 65278365) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine
PubChem CID65278365
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC NameN-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(C)c1C)c1sc(C)cc1Br
InChIInChI=1S/C17H22BrNS/c1-5-9-19-16(17-15(18)10-12(3)20-17)14-8-6-7-11(2)13(14)4/h6-8,10,16,19H,5,9H2,1-4H3
InChIKeyRFRQJINWKPUQCI-UHFFFAOYSA-N
XLogP5.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477943
N-[(3,5-dimethylthiophen-2-yl)-(2-methylphenyl)methyl]propan-1-amine
CID 81155528
N-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
CID 79754639
N-[(3-bromo-5-methylthiophen-2-yl)-(3-chlorophenyl)methyl]propan-1-amine
CID 65278364
N-[(2,3-dimethylphenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 81157055
N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 115850260
N-[(2,5-dibromophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 114369209
N-[(3-bromo-5-chlorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 107945601
N-[(3-chloro-2-methylphenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 107102258
N-[(2,5-dibromothiophen-3-yl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107961210
1-(3-bromo-5-methylthiophen-2-yl)-N-propylpropan-1-amine
CID 65278886
N-[(3-bromothiophen-2-yl)-(2,3-dimethylphenyl)methyl]ethanamine
CID 80535905

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine (CID 65278365) is N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine is CCCNC(c1cccc(C)c1C)c1sc(C)cc1Br.
What is the InChIKey of N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is RFRQJINWKPUQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c1-5-9-19-16(17-15(18)10-12(3)20-17)14-8-6-7-11(2)13(14)4/h6-8,10,16,19H,5,9H2,1-4H3.
What are the key properties of N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine?
N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine has a molecular weight of 352.34 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 65278365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).