N-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine

C17H22BrNS — CID 79596087

IUPACN-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C)c(C)c1)c1cscc1Br
InChIInChI=1S/C17H22BrNS/c1-4-7-19-17(15-10-20-11-16(15)18)9-14-6-5-12(2)13(3)8-14/h5-6,8,10-11,17,19H,4,7,9H2,1-3H3
InChIKeyRYTJOGVYSQBQJR-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.41
Rot. Bonds6

About N-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine

N-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine (PubChem CID 79596087) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
PubChem CID79596087
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC NameN-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C)c(C)c1)c1cscc1Br
InChIInChI=1S/C17H22BrNS/c1-4-7-19-17(15-10-20-11-16(15)18)9-14-6-5-12(2)13(3)8-14/h5-6,8,10-11,17,19H,4,7,9H2,1-3H3
InChIKeyRYTJOGVYSQBQJR-UHFFFAOYSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 102828787
N-[2-(3,4-dimethylphenyl)-1-thiophen-3-ylethyl]propan-1-amine
CID 63413251
N-[2-(3,4-dichlorophenyl)-1-(4-methylthiophen-3-yl)ethyl]propan-1-amine
CID 79808186
N-[1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 103402410
1-(4-bromothiophen-3-yl)-2-(2,5-dimethylphenyl)-N-ethylethanamine
CID 105010523
N-[2-(3,4-dimethylphenyl)-1-(2-iodophenyl)ethyl]propan-1-amine
CID 63527278
1-(2-bromo-5-fluorophenyl)-2-(3,4-dimethylphenyl)-N-ethylethanamine
CID 63526766
1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)-N-ethylethanamine
CID 102828563
1-(4-bromothiophen-3-yl)-4-phenyl-N-propylbutan-1-amine
CID 105166680
1-(4-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-N-ethylethanamine
CID 79596411
3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene
CID 79808976
1-(4-bromothiophen-3-yl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 79602867

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine (CID 79596087) is N-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(C)c(C)c1)c1cscc1Br.
What is the InChIKey of N-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine?
The InChIKey is RYTJOGVYSQBQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c1-4-7-19-17(15-10-20-11-16(15)18)9-14-6-5-12(2)13(3)8-14/h5-6,8,10-11,17,19H,4,7,9H2,1-3H3.
What are the key properties of N-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine?
N-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine has a molecular weight of 352.34 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 79596087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).