1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine

C16H20BrClN2S — CID 102839141

IUPAC1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine
SMILESCc1sc(C(CN)N(C)C(C)c2cccc(Cl)c2)cc1Br
InChIInChI=1S/C16H20BrClN2S/c1-10(12-5-4-6-13(18)7-12)20(3)15(9-19)16-8-14(17)11(2)21-16/h4-8,10,15H,9,19H2,1-3H3
InChIKeyXXVYZDHOAHSHED-UHFFFAOYSA-N
MW387.77 g/mol
LogP5.17
Rot. Bonds5

About 1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine

1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine (PubChem CID 102839141) has the molecular formula C16H20BrClN2S and a molecular weight of 387.77 g/mol. Its IUPAC name is 1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine
PubChem CID102839141
Molecular FormulaC16H20BrClN2S
Molecular Weight387.77 g/mol
Exact Mass386.02
IUPAC Name1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine
SMILESCc1sc(C(CN)N(C)C(C)c2cccc(Cl)c2)cc1Br
InChIInChI=1S/C16H20BrClN2S/c1-10(12-5-4-6-13(18)7-12)20(3)15(9-19)16-8-14(17)11(2)21-16/h4-8,10,15H,9,19H2,1-3H3
InChIKeyXXVYZDHOAHSHED-UHFFFAOYSA-N
XLogP5.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.77
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-5-methylthiophen-2-yl)-N-[(3-bromophenyl)methyl]-N-methylethane-1,2-diamine
CID 102838606
1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 102838561
2-N-[1-(3-chlorophenyl)ethyl]-3-methoxy-2-N-methylpropane-1,2-diamine
CID 103226414
1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 102839988
1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethane-1,2-diamine
CID 102838611
2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-3-phenylpropane-1,2-diamine
CID 62979844
1-(4-bromo-5-methylthiophen-2-yl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine
CID 102838954
1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine
CID 107869560
N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103070459
N-[(2-bromophenyl)methyl]-1-(3-chlorophenyl)-N-methylethane-1,2-diamine
CID 61416664
1-(4-bromo-5-methylthiophen-2-yl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine
CID 102838940
1-(3-chlorophenyl)-N-(1-cyclopropylethyl)-N-methylethane-1,2-diamine
CID 43568892

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine (CID 102839141) is 1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine is Cc1sc(C(CN)N(C)C(C)c2cccc(Cl)c2)cc1Br.
What is the InChIKey of 1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine?
The InChIKey is XXVYZDHOAHSHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2S/c1-10(12-5-4-6-13(18)7-12)20(3)15(9-19)16-8-14(17)11(2)21-16/h4-8,10,15H,9,19H2,1-3H3.
What are the key properties of 1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine?
1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine has a molecular weight of 387.77 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 102839141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).