N'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine

C17H23BrN2S — CID 43760716

IUPACN'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine
SMILESCC(NCCCN(C)Cc1ccccc1)c1sccc1Br
InChIInChI=1S/C17H23BrN2S/c1-14(17-16(18)9-12-21-17)19-10-6-11-20(2)13-15-7-4-3-5-8-15/h3-5,7-9,12,14,19H,6,10-11,13H2,1-2H3
InChIKeyPSFDMTQPDHCVBU-UHFFFAOYSA-N
MW367.36 g/mol
LogP4.68
Rot. Bonds8

About N'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine

N'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine (PubChem CID 43760716) has the molecular formula C17H23BrN2S and a molecular weight of 367.36 g/mol. Its IUPAC name is N'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine
PubChem CID43760716
Molecular FormulaC17H23BrN2S
Molecular Weight367.36 g/mol
Exact Mass366.08
IUPAC NameN'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine
SMILESCC(NCCCN(C)Cc1ccccc1)c1sccc1Br
InChIInChI=1S/C17H23BrN2S/c1-14(17-16(18)9-12-21-17)19-10-6-11-20(2)13-15-7-4-3-5-8-15/h3-5,7-9,12,14,19H,6,10-11,13H2,1-2H3
InChIKeyPSFDMTQPDHCVBU-UHFFFAOYSA-N
XLogP4.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 54.68
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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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine (CID 43760716) is N'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine is CC(NCCCN(C)Cc1ccccc1)c1sccc1Br.
What is the InChIKey of N'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine?
The InChIKey is PSFDMTQPDHCVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2S/c1-14(17-16(18)9-12-21-17)19-10-6-11-20(2)13-15-7-4-3-5-8-15/h3-5,7-9,12,14,19H,6,10-11,13H2,1-2H3.
What are the key properties of N'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine?
N'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine has a molecular weight of 367.36 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[1-(3-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 43760716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).