N'-(cyclopentylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine

C13H28N2S — CID 118584893

IUPACN'-(cyclopentylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCCN(CCNCCSC)CC1CCCC1
InChIInChI=1S/C13H28N2S/c1-3-15(10-8-14-9-11-16-2)12-13-6-4-5-7-13/h13-14H,3-12H2,1-2H3
InChIKeyPODRWUSRRZYDAG-UHFFFAOYSA-N
MW244.45 g/mol
LogP2.45
Rot. Bonds9

About N'-(cyclopentylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine

N'-(cyclopentylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine (PubChem CID 118584893) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is N'-(cyclopentylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(cyclopentylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
PubChem CID118584893
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC NameN'-(cyclopentylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCCN(CCNCCSC)CC1CCCC1
InChIInChI=1S/C13H28N2S/c1-3-15(10-8-14-9-11-16-2)12-13-6-4-5-7-13/h13-14H,3-12H2,1-2H3
InChIKeyPODRWUSRRZYDAG-UHFFFAOYSA-N
XLogP2.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 52.45
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'-(cyclopentylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The IUPAC name of N'-(cyclopentylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine (CID 118584893) is N'-(cyclopentylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(cyclopentylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(cyclopentylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine is CCN(CCNCCSC)CC1CCCC1.
What is the InChIKey of N'-(cyclopentylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The InChIKey is PODRWUSRRZYDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-3-15(10-8-14-9-11-16-2)12-13-6-4-5-7-13/h13-14H,3-12H2,1-2H3.
What are the key properties of N'-(cyclopentylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
N'-(cyclopentylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine has a molecular weight of 244.45 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclopentylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine is sourced from PubChem (CID 118584893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).