1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine

C13H21BrN2S — CID 105405164

IUPAC1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCSCCN(C)C(CN)c1ccc(C)c(Br)c1
InChIInChI=1S/C13H21BrN2S/c1-10-4-5-11(8-12(10)14)13(9-15)16(2)6-7-17-3/h4-5,8,13H,6-7,9,15H2,1-3H3
InChIKeySFGBRMNXPDZXBM-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.05
Rot. Bonds6

About 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine

1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine (PubChem CID 105405164) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
PubChem CID105405164
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC Name1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCSCCN(C)C(CN)c1ccc(C)c(Br)c1
InChIInChI=1S/C13H21BrN2S/c1-10-4-5-11(8-12(10)14)13(9-15)16(2)6-7-17-3/h4-5,8,13H,6-7,9,15H2,1-3H3
InChIKeySFGBRMNXPDZXBM-UHFFFAOYSA-N
XLogP3.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657404
1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine
CID 105404728
1-(3-bromophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657494
1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 105404971
1-(4-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657342
1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 105404697
N-methyl-N-(2-methylsulfanylethyl)-1-phenylethane-1,2-diamine
CID 112657406
1-(6-methoxynaphthalen-2-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 115985624
1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 106528761
1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine
CID 105404647
1-(4-ethoxyphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112658133
1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 105404788

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine (CID 105405164) is 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine is CSCCN(C)C(CN)c1ccc(C)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The InChIKey is SFGBRMNXPDZXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-10-4-5-11(8-12(10)14)13(9-15)16(2)6-7-17-3/h4-5,8,13H,6-7,9,15H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine has a molecular weight of 317.30 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine is sourced from PubChem (CID 105405164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).