1-(5-bromothiophen-2-yl)-1-N-methyl-1-N-(2-phenylethyl)propane-1,2-diamine

C16H21BrN2S — CID 65482741

IUPAC1-(5-bromothiophen-2-yl)-1-N-methyl-1-N-(2-phenylethyl)propane-1,2-diamine
SMILESCC(N)C(c1ccc(Br)s1)N(C)CCc1ccccc1
InChIInChI=1S/C16H21BrN2S/c1-12(18)16(14-8-9-15(17)20-14)19(2)11-10-13-6-4-3-5-7-13/h3-9,12,16H,10-11,18H2,1-2H3
InChIKeyZXQIWPLKGHEUKZ-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.07
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)-1-N-methyl-1-N-(2-phenylethyl)propane-1,2-diamine

1-(5-bromothiophen-2-yl)-1-N-methyl-1-N-(2-phenylethyl)propane-1,2-diamine (PubChem CID 65482741) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-1-N-methyl-1-N-(2-phenylethyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-1-N-methyl-1-N-(2-phenylethyl)propane-1,2-diamine
PubChem CID65482741
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name1-(5-bromothiophen-2-yl)-1-N-methyl-1-N-(2-phenylethyl)propane-1,2-diamine
SMILESCC(N)C(c1ccc(Br)s1)N(C)CCc1ccccc1
InChIInChI=1S/C16H21BrN2S/c1-12(18)16(14-8-9-15(17)20-14)19(2)11-10-13-6-4-3-5-7-13/h3-9,12,16H,10-11,18H2,1-2H3
InChIKeyZXQIWPLKGHEUKZ-UHFFFAOYSA-N
XLogP4.07
TPSA29.26 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 ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-1-N-methyl-1-N-(2-phenylethyl)propane-1,2-diamine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-1-N-methyl-1-N-(2-phenylethyl)propane-1,2-diamine (CID 65482741) is 1-(5-bromothiophen-2-yl)-1-N-methyl-1-N-(2-phenylethyl)propane-1,2-diamine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-1-N-methyl-1-N-(2-phenylethyl)propane-1,2-diamine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-1-N-methyl-1-N-(2-phenylethyl)propane-1,2-diamine is CC(N)C(c1ccc(Br)s1)N(C)CCc1ccccc1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-1-N-methyl-1-N-(2-phenylethyl)propane-1,2-diamine?
The InChIKey is ZXQIWPLKGHEUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-12(18)16(14-8-9-15(17)20-14)19(2)11-10-13-6-4-3-5-7-13/h3-9,12,16H,10-11,18H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-1-N-methyl-1-N-(2-phenylethyl)propane-1,2-diamine?
1-(5-bromothiophen-2-yl)-1-N-methyl-1-N-(2-phenylethyl)propane-1,2-diamine has a molecular weight of 353.33 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-1-N-methyl-1-N-(2-phenylethyl)propane-1,2-diamine is sourced from PubChem (CID 65482741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).