1-(3-bromothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine

C15H19BrN2S — CID 115380402

IUPAC1-(3-bromothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine
SMILESCc1ccc(N(C)C(CN)c2sccc2Br)c(C)c1
InChIInChI=1S/C15H19BrN2S/c1-10-4-5-13(11(2)8-10)18(3)14(9-17)15-12(16)6-7-19-15/h4-8,14H,9,17H2,1-3H3
InChIKeyXXKSYYWQBKPDNQ-UHFFFAOYSA-N
MW339.30 g/mol
LogP4.26
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine

1-(3-bromothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine (PubChem CID 115380402) has the molecular formula C15H19BrN2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine
PubChem CID115380402
Molecular FormulaC15H19BrN2S
Molecular Weight339.30 g/mol
Exact Mass338.05
IUPAC Name1-(3-bromothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine
SMILESCc1ccc(N(C)C(CN)c2sccc2Br)c(C)c1
InChIInChI=1S/C15H19BrN2S/c1-10-4-5-13(11(2)8-10)18(3)14(9-17)15-12(16)6-7-19-15/h4-8,14H,9,17H2,1-3H3
InChIKeyXXKSYYWQBKPDNQ-UHFFFAOYSA-N
XLogP4.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromothiophen-2-yl)-N-(3,5-dimethylphenyl)-N-methylethane-1,2-diamine
CID 115380401
1-(4-bromo-5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine
CID 102838978
N-(2,4-dimethylphenyl)-N-methyl-1-phenylethane-1,2-diamine
CID 62003894
N-methyl-N-(2-methylphenyl)-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
CID 62001648
1-(3-bromothiophen-2-yl)-N,N-diethylethane-1,2-diamine
CID 115380264
N-(3,5-dimethylphenyl)-N-methyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
CID 62003890
N-(2,4-dimethylphenyl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine
CID 103571837
1-(3-bromothiophen-2-yl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 115380506
N-(2,4-dimethylphenyl)-1-(6-methoxy-3-pyridinyl)-N-methylethane-1,2-diamine
CID 114937122
1-(3-bromothiophen-2-yl)-N-cyclopropyl-N-ethylethane-1,2-diamine
CID 115380297
2-(3-bromothiophen-2-yl)-2-(2,2-dimethylhydrazinyl)ethanamine
CID 83011912
1-(3-bromothiophen-2-yl)-2-(3-methylphenyl)ethanamine
CID 63798481

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(3-bromothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine (CID 115380402) is 1-(3-bromothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine is Cc1ccc(N(C)C(CN)c2sccc2Br)c(C)c1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine?
The InChIKey is XXKSYYWQBKPDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2S/c1-10-4-5-13(11(2)8-10)18(3)14(9-17)15-12(16)6-7-19-15/h4-8,14H,9,17H2,1-3H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine?
1-(3-bromothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine has a molecular weight of 339.30 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-N-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 115380402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).