N'-cyclopentyl-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine

C13H28N2S — CID 118584896

IUPACN'-cyclopentyl-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine
SMILESCSCCNCCN(C(C)C)C1CCCC1
InChIInChI=1S/C13H28N2S/c1-12(2)15(13-6-4-5-7-13)10-8-14-9-11-16-3/h12-14H,4-11H2,1-3H3
InChIKeyZLYOCVNRBODLIE-UHFFFAOYSA-N
MW244.45 g/mol
LogP2.59
Rot. Bonds8

About N'-cyclopentyl-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine

N'-cyclopentyl-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine (PubChem CID 118584896) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is N'-cyclopentyl-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-cyclopentyl-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine
PubChem CID118584896
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC NameN'-cyclopentyl-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine
SMILESCSCCNCCN(C(C)C)C1CCCC1
InChIInChI=1S/C13H28N2S/c1-12(2)15(13-6-4-5-7-13)10-8-14-9-11-16-3/h12-14H,4-11H2,1-3H3
InChIKeyZLYOCVNRBODLIE-UHFFFAOYSA-N
XLogP2.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 52.59
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'-cyclopentyl-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N'-cyclopentyl-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine (CID 118584896) is N'-cyclopentyl-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-cyclopentyl-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N'-cyclopentyl-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine is CSCCNCCN(C(C)C)C1CCCC1.
What is the InChIKey of N'-cyclopentyl-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is ZLYOCVNRBODLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-12(2)15(13-6-4-5-7-13)10-8-14-9-11-16-3/h12-14H,4-11H2,1-3H3.
What are the key properties of N'-cyclopentyl-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine?
N'-cyclopentyl-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 244.45 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopentyl-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 118584896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).