1-[5-(2-bromo-4-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine

C17H21BrClNS — CID 81279710

IUPAC1-[5-(2-bromo-4-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine
SMILESCCCNC(c1ccc(-c2ccc(Cl)cc2Br)s1)C(C)C
InChIInChI=1S/C17H21BrClNS/c1-4-9-20-17(11(2)3)16-8-7-15(21-16)13-6-5-12(19)10-14(13)18/h5-8,10-11,17,20H,4,9H2,1-3H3
InChIKeyYJPMOSIBGOHUAT-UHFFFAOYSA-N
MW386.79 g/mol
LogP6.53
Rot. Bonds6

About 1-[5-(2-bromo-4-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine

1-[5-(2-bromo-4-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine (PubChem CID 81279710) has the molecular formula C17H21BrClNS and a molecular weight of 386.79 g/mol. Its IUPAC name is 1-[5-(2-bromo-4-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(2-bromo-4-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine
PubChem CID81279710
Molecular FormulaC17H21BrClNS
Molecular Weight386.79 g/mol
Exact Mass385.03
IUPAC Name1-[5-(2-bromo-4-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine
SMILESCCCNC(c1ccc(-c2ccc(Cl)cc2Br)s1)C(C)C
InChIInChI=1S/C17H21BrClNS/c1-4-9-20-17(11(2)3)16-8-7-15(21-16)13-6-5-12(19)10-14(13)18/h5-8,10-11,17,20H,4,9H2,1-3H3
InChIKeyYJPMOSIBGOHUAT-UHFFFAOYSA-N
XLogP6.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.79
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine
CID 81280056
1-[5-(2-chloro-4-fluorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine
CID 43287835
1-[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine
CID 43288186
N-[1-[5-(2,4-dichlorophenyl)thiophen-2-yl]ethyl]propan-1-amine
CID 43288307
N-[1-[5-(2-bromo-4-fluorophenyl)thiophen-2-yl]ethyl]propan-1-amine
CID 43288225
1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine
CID 107615065
1-[5-(4-iodophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine
CID 43288084
1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine
CID 43438630
1-[5-(3-ethylphenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine
CID 43287985
1-(5-ethylthiophen-2-yl)-2-methyl-N-propylpropan-1-amine
CID 43494310
1-[5-(2-chloro-5-fluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine
CID 107530684
1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-N-methylethanamine
CID 81275271

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-4-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine?
The IUPAC name of 1-[5-(2-bromo-4-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine (CID 81279710) is 1-[5-(2-bromo-4-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-[5-(2-bromo-4-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine?
The canonical SMILES for 1-[5-(2-bromo-4-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine is CCCNC(c1ccc(-c2ccc(Cl)cc2Br)s1)C(C)C.
What is the InChIKey of 1-[5-(2-bromo-4-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine?
The InChIKey is YJPMOSIBGOHUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClNS/c1-4-9-20-17(11(2)3)16-8-7-15(21-16)13-6-5-12(19)10-14(13)18/h5-8,10-11,17,20H,4,9H2,1-3H3.
What are the key properties of 1-[5-(2-bromo-4-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine?
1-[5-(2-bromo-4-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine has a molecular weight of 386.79 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromo-4-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 81279710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).