N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine

C17H21BrClNS — CID 102828787

IUPACN-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C)c(C)c1)c1cc(Br)c(Cl)s1
InChIInChI=1S/C17H21BrClNS/c1-4-7-20-15(16-10-14(18)17(19)21-16)9-13-6-5-11(2)12(3)8-13/h5-6,8,10,15,20H,4,7,9H2,1-3H3
InChIKeyFWTGOOQPWIEUNC-UHFFFAOYSA-N
MW386.79 g/mol
LogP6.06
Rot. Bonds6

About N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine

N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine (PubChem CID 102828787) has the molecular formula C17H21BrClNS and a molecular weight of 386.79 g/mol. Its IUPAC name is N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
PubChem CID102828787
Molecular FormulaC17H21BrClNS
Molecular Weight386.79 g/mol
Exact Mass385.03
IUPAC NameN-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C)c(C)c1)c1cc(Br)c(Cl)s1
InChIInChI=1S/C17H21BrClNS/c1-4-7-20-15(16-10-14(18)17(19)21-16)9-13-6-5-11(2)12(3)8-13/h5-6,8,10,15,20H,4,7,9H2,1-3H3
InChIKeyFWTGOOQPWIEUNC-UHFFFAOYSA-N
XLogP6.06
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 ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)-N-ethylethanamine
CID 102828563
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3-bromophenyl)ethyl]propan-1-amine
CID 102828771
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(2,5-dimethylphenyl)ethyl]propan-1-amine
CID 102828833
N-[1-(5-chloro-4-methylthiophen-2-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine
CID 102764061
1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine
CID 102828697
N-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 79596087
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine
CID 107892569
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 80532155
N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 115818291
N-[1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 103402410
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine
CID 103163421
N-[2-(3-bromophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine
CID 80534054

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine (CID 102828787) is N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(C)c(C)c1)c1cc(Br)c(Cl)s1.
What is the InChIKey of N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine?
The InChIKey is FWTGOOQPWIEUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClNS/c1-4-7-20-15(16-10-14(18)17(19)21-16)9-13-6-5-11(2)12(3)8-13/h5-6,8,10,15,20H,4,7,9H2,1-3H3.
What are the key properties of N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine?
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine has a molecular weight of 386.79 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 102828787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).