1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine

C16H21BrN2S — CID 102838561

IUPAC1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
SMILESCc1cccc(CN(C)C(CN)c2cc(Br)c(C)s2)c1
InChIInChI=1S/C16H21BrN2S/c1-11-5-4-6-13(7-11)10-19(3)15(9-18)16-8-14(17)12(2)20-16/h4-8,15H,9-10,18H2,1-3H3
InChIKeyLOAPAPQJMYUXOB-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.26
Rot. Bonds5

About 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine

1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine (PubChem CID 102838561) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
PubChem CID102838561
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
SMILESCc1cccc(CN(C)C(CN)c2cc(Br)c(C)s2)c1
InChIInChI=1S/C16H21BrN2S/c1-11-5-4-6-13(7-11)10-19(3)15(9-18)16-8-14(17)12(2)20-16/h4-8,15H,9-10,18H2,1-3H3
InChIKeyLOAPAPQJMYUXOB-UHFFFAOYSA-N
XLogP4.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.26
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-[(2-bromophenyl)methyl]-N-methylethane-1,2-diamine
CID 102838611
1-(4-chlorothiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 79426613
N-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine
CID 102838179
1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 102838629
1-(2-methoxyphenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 61413987
1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 102839141
1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 102838401
1-(4-fluoro-3-methylphenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 62121136
1-(4-bromo-5-methylthiophen-2-yl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine
CID 102838954
3-amino-2-[methyl-[(3-methylphenyl)methyl]amino]propan-1-ol
CID 104710864
1-(4-bromothiophen-2-yl)-N-[(3-chlorophenyl)methyl]-N-methylethane-1,2-diamine
CID 61413428

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine (CID 102838561) is 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine is Cc1cccc(CN(C)C(CN)c2cc(Br)c(C)s2)c1.
What is the InChIKey of 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine?
The InChIKey is LOAPAPQJMYUXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-11-5-4-6-13(7-11)10-19(3)15(9-18)16-8-14(17)12(2)20-16/h4-8,15H,9-10,18H2,1-3H3.
What are the key properties of 1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine?
1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine has a molecular weight of 353.33 g/mol, XLogP of 4.26, 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-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 102838561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).