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

C15H32N2S — CID 118585077

IUPACN'-butyl-N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCCCCN(CCNCCSC)CC1CCCC1
InChIInChI=1S/C15H32N2S/c1-3-4-11-17(12-9-16-10-13-18-2)14-15-7-5-6-8-15/h15-16H,3-14H2,1-2H3
InChIKeyVXXWTQLQTYHUDE-UHFFFAOYSA-N
MW272.50 g/mol
LogP3.23
Rot. Bonds11

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

N'-butyl-N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine (PubChem CID 118585077) has the molecular formula C15H32N2S and a molecular weight of 272.50 g/mol. Its IUPAC name is N'-butyl-N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-butyl-N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine
PubChem CID118585077
Molecular FormulaC15H32N2S
Molecular Weight272.50 g/mol
Exact Mass272.23
IUPAC NameN'-butyl-N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCCCCN(CCNCCSC)CC1CCCC1
InChIInChI=1S/C15H32N2S/c1-3-4-11-17(12-9-16-10-13-18-2)14-15-7-5-6-8-15/h15-16H,3-14H2,1-2H3
InChIKeyVXXWTQLQTYHUDE-UHFFFAOYSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.50
LogP ≤ 53.23
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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Related Compounds

N,N-dimethyl-1-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]cyclopentan-1-amine
CID 113543885
2-cyclopentyl-N-(2-methylsulfanylethyl)ethanamine
CID 22723312
N'-(cyclopentylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 118584893
N'-(cyclohexylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 118584894
N'-butyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 118585079
N'-(cyclopentylmethyl)-N'-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 118585150
N'-(cyclohexylmethyl)-N'-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 118585152
N'-(cyclohexylmethyl)-N'-cyclopentyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 118585202
N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine
CID 118585203
N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine
CID 118585204
N'-tert-butyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 118585232
N'-cyclopentyl-N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 118585239

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The IUPAC name of N'-butyl-N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine (CID 118585077) is N'-butyl-N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-butyl-N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-butyl-N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine is CCCCN(CCNCCSC)CC1CCCC1.
What is the InChIKey of N'-butyl-N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The InChIKey is VXXWTQLQTYHUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2S/c1-3-4-11-17(12-9-16-10-13-18-2)14-15-7-5-6-8-15/h15-16H,3-14H2,1-2H3.
What are the key properties of N'-butyl-N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
N'-butyl-N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine has a molecular weight of 272.50 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine is sourced from PubChem (CID 118585077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).