N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine

C16H21BrN2S — CID 62557850

IUPACN'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
SMILESCN(CCNCCc1ccsc1)Cc1ccccc1Br
InChIInChI=1S/C16H21BrN2S/c1-19(12-15-4-2-3-5-16(15)17)10-9-18-8-6-14-7-11-20-13-14/h2-5,7,11,13,18H,6,8-10,12H2,1H3
InChIKeyXFPPRUFGKJRGSW-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.77
Rot. Bonds8

About N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine

N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine (PubChem CID 62557850) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
PubChem CID62557850
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC NameN'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
SMILESCN(CCNCCc1ccsc1)Cc1ccccc1Br
InChIInChI=1S/C16H21BrN2S/c1-19(12-15-4-2-3-5-16(15)17)10-9-18-8-6-14-7-11-20-13-14/h2-5,7,11,13,18H,6,8-10,12H2,1H3
InChIKeyXFPPRUFGKJRGSW-UHFFFAOYSA-N
XLogP3.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
CID 62556925
N'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine
CID 62556809
N'-butyl-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
CID 62575390
N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-methylpropyl)propane-1,3-diamine
CID 62436074
N'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine
CID 62558202
N'-butan-2-yl-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
CID 62560168
N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 107951092
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 62560033
N-[(2-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60776921
N'-[(2-bromophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 61420148
N'-methyl-N-prop-2-ynyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 62560587
N'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
CID 62555381

Frequently Asked Questions

What is the IUPAC name of N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine?
The IUPAC name of N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine (CID 62557850) is N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine is CN(CCNCCc1ccsc1)Cc1ccccc1Br.
What is the InChIKey of N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine?
The InChIKey is XFPPRUFGKJRGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-19(12-15-4-2-3-5-16(15)17)10-9-18-8-6-14-7-11-20-13-14/h2-5,7,11,13,18H,6,8-10,12H2,1H3.
What are the key properties of N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine?
N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine has a molecular weight of 353.33 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine is sourced from PubChem (CID 62557850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).