N'-butyl-N'-cyclopentyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine

C14H30N2S — CID 118584950

IUPACN'-butyl-N'-cyclopentyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCCCCN(CCNCCSC)C1CCCC1
InChIInChI=1S/C14H30N2S/c1-3-4-11-16(14-7-5-6-8-14)12-9-15-10-13-17-2/h14-15H,3-13H2,1-2H3
InChIKeyLQJFXVLYCHTDKJ-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.98
Rot. Bonds10

About N'-butyl-N'-cyclopentyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine

N'-butyl-N'-cyclopentyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine (PubChem CID 118584950) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is N'-butyl-N'-cyclopentyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-butyl-N'-cyclopentyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
PubChem CID118584950
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC NameN'-butyl-N'-cyclopentyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCCCCN(CCNCCSC)C1CCCC1
InChIInChI=1S/C14H30N2S/c1-3-4-11-16(14-7-5-6-8-14)12-9-15-10-13-17-2/h14-15H,3-13H2,1-2H3
InChIKeyLQJFXVLYCHTDKJ-UHFFFAOYSA-N
XLogP2.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 52.98
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'-butyl-N'-cyclopentyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The IUPAC name of N'-butyl-N'-cyclopentyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine (CID 118584950) is N'-butyl-N'-cyclopentyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-butyl-N'-cyclopentyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-butyl-N'-cyclopentyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine is CCCCN(CCNCCSC)C1CCCC1.
What is the InChIKey of N'-butyl-N'-cyclopentyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The InChIKey is LQJFXVLYCHTDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-3-4-11-16(14-7-5-6-8-14)12-9-15-10-13-17-2/h14-15H,3-13H2,1-2H3.
What are the key properties of N'-butyl-N'-cyclopentyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
N'-butyl-N'-cyclopentyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine has a molecular weight of 258.47 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N'-cyclopentyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine is sourced from PubChem (CID 118584950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).