N',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine

C13H30N2S — CID 107757705

IUPACN',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCCSCCC(C)C
InChIInChI=1S/C13H30N2S/c1-5-15(6-2)10-8-14-9-12-16-11-7-13(3)4/h13-14H,5-12H2,1-4H3
InChIKeyFKBOMZWWULBNRP-UHFFFAOYSA-N
MW246.46 g/mol
LogP2.70
Rot. Bonds11

About N',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine

N',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine (PubChem CID 107757705) has the molecular formula C13H30N2S and a molecular weight of 246.46 g/mol. Its IUPAC name is N',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine
PubChem CID107757705
Molecular FormulaC13H30N2S
Molecular Weight246.46 g/mol
Exact Mass246.21
IUPAC NameN',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCCSCCC(C)C
InChIInChI=1S/C13H30N2S/c1-5-15(6-2)10-8-14-9-12-16-11-7-13(3)4/h13-14H,5-12H2,1-4H3
InChIKeyFKBOMZWWULBNRP-UHFFFAOYSA-N
XLogP2.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.46
LogP ≤ 52.70
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'-ethyl-N'-(2-methylpropyl)-N-propylethane-1,2-diamine
CID 61386594
N',N'-diethyl-N-[2-(2-methylpropoxy)ethyl]ethane-1,2-diamine
CID 62565030
3-methyl-1-(3-methylbutylsulfanyl)butane
CID 10990
2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine
CID 107757717
N-butyl-N'-ethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 62575437
N-[2-(diethylamino)ethyl]-N'-methyl-N'-pentan-2-ylethane-1,2-diamine
CID 55089810
N-(2-ethoxyethyl)-N'-ethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 62575445
N'-ethyl-N-(3-methylbutyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62555477
N',N'-diethyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine
CID 28615454
N-(4-methylpentyl)-N',N'-dipropylethane-1,2-diamine
CID 62574119
N-[2-(diethylamino)ethyl]-N'-methyl-N'-(3-methylbutan-2-yl)ethane-1,2-diamine
CID 55089958
N-[2-(3-methylbutylsulfanyl)ethyl]pentan-2-amine
CID 107757742

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine (CID 107757705) is N',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine is CCN(CC)CCNCCSCCC(C)C.
What is the InChIKey of N',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine?
The InChIKey is FKBOMZWWULBNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2S/c1-5-15(6-2)10-8-14-9-12-16-11-7-13(3)4/h13-14H,5-12H2,1-4H3.
What are the key properties of N',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine?
N',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine has a molecular weight of 246.46 g/mol, XLogP of 2.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[2-(3-methylbutylsulfanyl)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 107757705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).