N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine

C15H19BrN2S — CID 55089292

IUPACN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(N(C)CCNCc2cc(Br)cs2)cc1
InChIInChI=1S/C15H19BrN2S/c1-12-3-5-14(6-4-12)18(2)8-7-17-10-15-9-13(16)11-19-15/h3-6,9,11,17H,7-8,10H2,1-2H3
InChIKeyXZVNTIFGGRBVBA-UHFFFAOYSA-N
MW339.30 g/mol
LogP4.05
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine

N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine (PubChem CID 55089292) has the molecular formula C15H19BrN2S and a molecular weight of 339.30 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
PubChem CID55089292
Molecular FormulaC15H19BrN2S
Molecular Weight339.30 g/mol
Exact Mass338.05
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(N(C)CCNCc2cc(Br)cs2)cc1
InChIInChI=1S/C15H19BrN2S/c1-12-3-5-14(6-4-12)18(2)8-7-17-10-15-9-13(16)11-19-15/h3-6,9,11,17H,7-8,10H2,1-2H3
InChIKeyXZVNTIFGGRBVBA-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine
CID 28833347
N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 62554583
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine
CID 62561559
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline
CID 63551376
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 62560033
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine
CID 62557238
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine
CID 62556848
N-(furan-3-ylmethyl)-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 62554753
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 115581259
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 78911495
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79859514
1-(4-bromothiophen-2-yl)-N-[(2,6-dimethylphenyl)methyl]methanamine
CID 81327681

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine (CID 55089292) is N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine is Cc1ccc(N(C)CCNCc2cc(Br)cs2)cc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine?
The InChIKey is XZVNTIFGGRBVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2S/c1-12-3-5-14(6-4-12)18(2)8-7-17-10-15-9-13(16)11-19-15/h3-6,9,11,17H,7-8,10H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine?
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine has a molecular weight of 339.30 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 55089292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).