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

C15H32N2S — CID 118585204

IUPACN'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine
SMILESCSCCNCCN(CC1CCCCC1)C(C)C
InChIInChI=1S/C15H32N2S/c1-14(2)17(11-9-16-10-12-18-3)13-15-7-5-4-6-8-15/h14-16H,4-13H2,1-3H3
InChIKeyGPBWAJVTYIUTHH-UHFFFAOYSA-N
MW272.50 g/mol
LogP3.23
Rot. Bonds9

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

N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine (PubChem CID 118585204) has the molecular formula C15H32N2S and a molecular weight of 272.50 g/mol. Its IUPAC name is N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine
PubChem CID118585204
Molecular FormulaC15H32N2S
Molecular Weight272.50 g/mol
Exact Mass272.23
IUPAC NameN'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine
SMILESCSCCNCCN(CC1CCCCC1)C(C)C
InChIInChI=1S/C15H32N2S/c1-14(2)17(11-9-16-10-12-18-3)13-15-7-5-4-6-8-15/h14-16H,4-13H2,1-3H3
InChIKeyGPBWAJVTYIUTHH-UHFFFAOYSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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-(cyclohexylmethyl)-2-methylsulfanylethanamine
CID 60663628
4-methyl-N-(2-methylsulfanylethyl)cyclohexan-1-amine
CID 60663692
N'-(cyclohexylmethyl)-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 118584894
N'-butyl-N'-cyclohexyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 118584991
N'-cyclohexyl-N'-ethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 118585006
N'-cyclohexyl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine
CID 118585065
N'-butyl-N'-(cyclopentylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 118585077
N'-butyl-N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 118585079
N'-cyclohexyl-N'-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 118585148
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

Frequently Asked Questions

What is the IUPAC name of N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine (CID 118585204) is N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine is CSCCNCCN(CC1CCCCC1)C(C)C.
What is the InChIKey of N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is GPBWAJVTYIUTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2S/c1-14(2)17(11-9-16-10-12-18-3)13-15-7-5-4-6-8-15/h14-16H,4-13H2,1-3H3.
What are the key properties of N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine?
N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 272.50 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclohexylmethyl)-N-(2-methylsulfanylethyl)-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 118585204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).