1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine

C16H20BrClN2S — CID 62979992

IUPAC1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine
SMILESCC(N)C(c1cc(Br)cs1)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C16H20BrClN2S/c1-10(19)16(15-8-13(17)9-21-15)20(3)11(2)12-4-6-14(18)7-5-12/h4-11,16H,19H2,1-3H3
InChIKeyFVGNSNLKAXASMJ-UHFFFAOYSA-N
MW387.77 g/mol
LogP5.25
Rot. Bonds5

About 1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine

1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine (PubChem CID 62979992) has the molecular formula C16H20BrClN2S and a molecular weight of 387.77 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine
PubChem CID62979992
Molecular FormulaC16H20BrClN2S
Molecular Weight387.77 g/mol
Exact Mass386.02
IUPAC Name1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine
SMILESCC(N)C(c1cc(Br)cs1)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C16H20BrClN2S/c1-10(19)16(15-8-13(17)9-21-15)20(3)11(2)12-4-6-14(18)7-5-12/h4-11,16H,19H2,1-3H3
InChIKeyFVGNSNLKAXASMJ-UHFFFAOYSA-N
XLogP5.25
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.77
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine (CID 62979992) is 1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine is CC(N)C(c1cc(Br)cs1)N(C)C(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine?
The InChIKey is FVGNSNLKAXASMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2S/c1-10(19)16(15-8-13(17)9-21-15)20(3)11(2)12-4-6-14(18)7-5-12/h4-11,16H,19H2,1-3H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine?
1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine has a molecular weight of 387.77 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 62979992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).