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

C15H25ClN2S — CID 3030832

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCCSc1ccc(Cl)cc1
InChIInChI=1S/C15H25ClN2S/c1-3-18(4-2)12-5-10-17-11-13-19-15-8-6-14(16)7-9-15/h6-9,17H,3-5,10-13H2,1-2H3
InChIKeyCINKTVTZGXQUOI-UHFFFAOYSA-N
MW300.90 g/mol
LogP3.75
Rot. Bonds10

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

N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 3030832) has the molecular formula C15H25ClN2S and a molecular weight of 300.90 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID3030832
Molecular FormulaC15H25ClN2S
Molecular Weight300.90 g/mol
Exact Mass300.14
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCCSc1ccc(Cl)cc1
InChIInChI=1S/C15H25ClN2S/c1-3-18(4-2)12-5-10-17-11-13-19-15-8-6-14(16)7-9-15/h6-9,17H,3-5,10-13H2,1-2H3
InChIKeyCINKTVTZGXQUOI-UHFFFAOYSA-N
XLogP3.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.90
LogP ≤ 53.75
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'-diethylpropane-1,3-diamine?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-diethylpropane-1,3-diamine (CID 3030832) is N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is CINKTVTZGXQUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2S/c1-3-18(4-2)12-5-10-17-11-13-19-15-8-6-14(16)7-9-15/h6-9,17H,3-5,10-13H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-diethylpropane-1,3-diamine?
N-[2-(4-chlorophenyl)sulfanylethyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 300.90 g/mol, XLogP of 3.75, 10 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'-diethylpropane-1,3-diamine is sourced from PubChem (CID 3030832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).