N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine

C13H21ClN2S — CID 3030833

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClN2S/c1-16(2)10-3-8-15-9-11-17-13-6-4-12(14)5-7-13/h4-7,15H,3,8-11H2,1-2H3
InChIKeyGUOFPQVUYQHEEH-UHFFFAOYSA-N
MW272.85 g/mol
LogP2.97
Rot. Bonds8

About N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine

N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 3030833) has the molecular formula C13H21ClN2S and a molecular weight of 272.85 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID3030833
Molecular FormulaC13H21ClN2S
Molecular Weight272.85 g/mol
Exact Mass272.11
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClN2S/c1-16(2)10-3-8-15-9-11-17-13-6-4-12(14)5-7-13/h4-7,15H,3,8-11H2,1-2H3
InChIKeyGUOFPQVUYQHEEH-UHFFFAOYSA-N
XLogP2.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.85
LogP ≤ 52.97
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-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine (CID 3030833) is N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is GUOFPQVUYQHEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2S/c1-16(2)10-3-8-15-9-11-17-13-6-4-12(14)5-7-13/h4-7,15H,3,8-11H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 272.85 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 3030833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).