N'-[(4-bromo-3-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

C16H21BrN2S — CID 66472183

IUPACN'-[(4-bromo-3-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCc1cc(CNCC(c2cccs2)N(C)C)ccc1Br
InChIInChI=1S/C16H21BrN2S/c1-12-9-13(6-7-14(12)17)10-18-11-15(19(2)3)16-5-4-8-20-16/h4-9,15,18H,10-11H2,1-3H3
InChIKeyUNJGRXHVBOIFOI-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.21
Rot. Bonds6

About N'-[(4-bromo-3-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

N'-[(4-bromo-3-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (PubChem CID 66472183) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is N'-[(4-bromo-3-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-bromo-3-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
PubChem CID66472183
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC NameN'-[(4-bromo-3-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCc1cc(CNCC(c2cccs2)N(C)C)ccc1Br
InChIInChI=1S/C16H21BrN2S/c1-12-9-13(6-7-14(12)17)10-18-11-15(19(2)3)16-5-4-8-20-16/h4-9,15,18H,10-11H2,1-3H3
InChIKeyUNJGRXHVBOIFOI-UHFFFAOYSA-N
XLogP4.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]benzene-1,2-diol
CID 43182622
(1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398523
N'-[(3-cyclopropylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 79970542
N'-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 62134219
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
(2R)-1-[(4-bromo-3-methylphenyl)methylamino]propan-2-ol
CID 95932159
N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]-1-thiophen-2-ylethane-1,2-diamine
CID 43182619
N,N-dimethyl-N'-(1,3-thiazol-2-ylmethyl)-1-thiophen-2-ylethane-1,2-diamine
CID 55208645
N'-[(4-chlorothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 79420563
N'-[(2,4-difluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 43182595
3-[(4-bromo-3-methylphenyl)methylamino]propane-1,2-diol
CID 66473650
N,N-dimethyl-N'-(1,3-thiazol-5-ylmethyl)-1-thiophen-2-ylethane-1,2-diamine
CID 62760162

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromo-3-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The IUPAC name of N'-[(4-bromo-3-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (CID 66472183) is N'-[(4-bromo-3-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-[(4-bromo-3-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The canonical SMILES for N'-[(4-bromo-3-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is Cc1cc(CNCC(c2cccs2)N(C)C)ccc1Br.
What is the InChIKey of N'-[(4-bromo-3-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The InChIKey is UNJGRXHVBOIFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-12-9-13(6-7-14(12)17)10-18-11-15(19(2)3)16-5-4-8-20-16/h4-9,15,18H,10-11H2,1-3H3.
What are the key properties of N'-[(4-bromo-3-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
N'-[(4-bromo-3-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine has a molecular weight of 353.33 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromo-3-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is sourced from PubChem (CID 66472183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).