2-N-(2-methoxyethyl)-4-methylsulfanyl-2-N-pentan-3-ylbutane-1,2-diamine

C13H30N2OS — CID 55004353

IUPAC2-N-(2-methoxyethyl)-4-methylsulfanyl-2-N-pentan-3-ylbutane-1,2-diamine
SMILESCCC(CC)N(CCOC)C(CN)CCSC
InChIInChI=1S/C13H30N2OS/c1-5-12(6-2)15(8-9-16-3)13(11-14)7-10-17-4/h12-13H,5-11,14H2,1-4H3
InChIKeyDWDDVRAQEILJCN-UHFFFAOYSA-N
MW262.46 g/mol
LogP2.20
Rot. Bonds11

About 2-N-(2-methoxyethyl)-4-methylsulfanyl-2-N-pentan-3-ylbutane-1,2-diamine

2-N-(2-methoxyethyl)-4-methylsulfanyl-2-N-pentan-3-ylbutane-1,2-diamine (PubChem CID 55004353) has the molecular formula C13H30N2OS and a molecular weight of 262.46 g/mol. Its IUPAC name is 2-N-(2-methoxyethyl)-4-methylsulfanyl-2-N-pentan-3-ylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-methoxyethyl)-4-methylsulfanyl-2-N-pentan-3-ylbutane-1,2-diamine
PubChem CID55004353
Molecular FormulaC13H30N2OS
Molecular Weight262.46 g/mol
Exact Mass262.21
IUPAC Name2-N-(2-methoxyethyl)-4-methylsulfanyl-2-N-pentan-3-ylbutane-1,2-diamine
SMILESCCC(CC)N(CCOC)C(CN)CCSC
InChIInChI=1S/C13H30N2OS/c1-5-12(6-2)15(8-9-16-3)13(11-14)7-10-17-4/h12-13H,5-11,14H2,1-4H3
InChIKeyDWDDVRAQEILJCN-UHFFFAOYSA-N
XLogP2.20
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxyethyl)-4-methylsulfanyl-2-N-pentan-3-ylbutane-1,2-diamine?
The IUPAC name of 2-N-(2-methoxyethyl)-4-methylsulfanyl-2-N-pentan-3-ylbutane-1,2-diamine (CID 55004353) is 2-N-(2-methoxyethyl)-4-methylsulfanyl-2-N-pentan-3-ylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(2-methoxyethyl)-4-methylsulfanyl-2-N-pentan-3-ylbutane-1,2-diamine?
The canonical SMILES for 2-N-(2-methoxyethyl)-4-methylsulfanyl-2-N-pentan-3-ylbutane-1,2-diamine is CCC(CC)N(CCOC)C(CN)CCSC.
What is the InChIKey of 2-N-(2-methoxyethyl)-4-methylsulfanyl-2-N-pentan-3-ylbutane-1,2-diamine?
The InChIKey is DWDDVRAQEILJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2OS/c1-5-12(6-2)15(8-9-16-3)13(11-14)7-10-17-4/h12-13H,5-11,14H2,1-4H3.
What are the key properties of 2-N-(2-methoxyethyl)-4-methylsulfanyl-2-N-pentan-3-ylbutane-1,2-diamine?
2-N-(2-methoxyethyl)-4-methylsulfanyl-2-N-pentan-3-ylbutane-1,2-diamine has a molecular weight of 262.46 g/mol, XLogP of 2.20, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxyethyl)-4-methylsulfanyl-2-N-pentan-3-ylbutane-1,2-diamine is sourced from PubChem (CID 55004353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).