1-(2-bromophenyl)-1-N-methyl-1-N-(2-methylsulfanylethyl)butane-1,2-diamine

C14H23BrN2S — CID 112657300

IUPAC1-(2-bromophenyl)-1-N-methyl-1-N-(2-methylsulfanylethyl)butane-1,2-diamine
SMILESCCC(N)C(c1ccccc1Br)N(C)CCSC
InChIInChI=1S/C14H23BrN2S/c1-4-13(16)14(17(2)9-10-18-3)11-7-5-6-8-12(11)15/h5-8,13-14H,4,9-10,16H2,1-3H3
InChIKeyVREYNCMZGBEPQG-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.52
Rot. Bonds7

About 1-(2-bromophenyl)-1-N-methyl-1-N-(2-methylsulfanylethyl)butane-1,2-diamine

1-(2-bromophenyl)-1-N-methyl-1-N-(2-methylsulfanylethyl)butane-1,2-diamine (PubChem CID 112657300) has the molecular formula C14H23BrN2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 1-(2-bromophenyl)-1-N-methyl-1-N-(2-methylsulfanylethyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-(2-bromophenyl)-1-N-methyl-1-N-(2-methylsulfanylethyl)butane-1,2-diamine
PubChem CID112657300
Molecular FormulaC14H23BrN2S
Molecular Weight331.32 g/mol
Exact Mass330.08
IUPAC Name1-(2-bromophenyl)-1-N-methyl-1-N-(2-methylsulfanylethyl)butane-1,2-diamine
SMILESCCC(N)C(c1ccccc1Br)N(C)CCSC
InChIInChI=1S/C14H23BrN2S/c1-4-13(16)14(17(2)9-10-18-3)11-7-5-6-8-12(11)15/h5-8,13-14H,4,9-10,16H2,1-3H3
InChIKeyVREYNCMZGBEPQG-UHFFFAOYSA-N
XLogP3.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-1-N-methyl-1-N-(2-methylsulfanylethyl)butane-1,2-diamine?
The IUPAC name of 1-(2-bromophenyl)-1-N-methyl-1-N-(2-methylsulfanylethyl)butane-1,2-diamine (CID 112657300) is 1-(2-bromophenyl)-1-N-methyl-1-N-(2-methylsulfanylethyl)butane-1,2-diamine.
What is the SMILES notation for 1-(2-bromophenyl)-1-N-methyl-1-N-(2-methylsulfanylethyl)butane-1,2-diamine?
The canonical SMILES for 1-(2-bromophenyl)-1-N-methyl-1-N-(2-methylsulfanylethyl)butane-1,2-diamine is CCC(N)C(c1ccccc1Br)N(C)CCSC.
What is the InChIKey of 1-(2-bromophenyl)-1-N-methyl-1-N-(2-methylsulfanylethyl)butane-1,2-diamine?
The InChIKey is VREYNCMZGBEPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2S/c1-4-13(16)14(17(2)9-10-18-3)11-7-5-6-8-12(11)15/h5-8,13-14H,4,9-10,16H2,1-3H3.
What are the key properties of 1-(2-bromophenyl)-1-N-methyl-1-N-(2-methylsulfanylethyl)butane-1,2-diamine?
1-(2-bromophenyl)-1-N-methyl-1-N-(2-methylsulfanylethyl)butane-1,2-diamine has a molecular weight of 331.32 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-1-N-methyl-1-N-(2-methylsulfanylethyl)butane-1,2-diamine is sourced from PubChem (CID 112657300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).