N',N'-diethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethane-1,2-diamine

C13H24N2OS — CID 43761839

IUPACN',N'-diethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCc1ccc(CSC)o1
InChIInChI=1S/C13H24N2OS/c1-4-15(5-2)9-8-14-10-12-6-7-13(16-12)11-17-3/h6-7,14H,4-5,8-11H2,1-3H3
InChIKeyQYQZFRPVSFDADJ-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.57
Rot. Bonds9

About N',N'-diethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethane-1,2-diamine

N',N'-diethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethane-1,2-diamine (PubChem CID 43761839) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is N',N'-diethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethane-1,2-diamine
PubChem CID43761839
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC NameN',N'-diethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCc1ccc(CSC)o1
InChIInChI=1S/C13H24N2OS/c1-4-15(5-2)9-8-14-10-12-6-7-13(16-12)11-17-3/h6-7,14H,4-5,8-11H2,1-3H3
InChIKeyQYQZFRPVSFDADJ-UHFFFAOYSA-N
XLogP2.57
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-cyclopropyl-N'-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethane-1,2-diamine
CID 62976641
N,N-diethyl-3-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propanamide
CID 54935769
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-propoxypropan-1-amine
CID 82940790
3-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]-N-propylpropanamide
CID 61060082
2,2-dimethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine
CID 61166436
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-pyridin-4-ylethanamine
CID 54944027
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79351652
N',N'-diethyl-N-[(5-iodofuran-2-yl)methyl]propane-1,3-diamine
CID 43763160
N',N'-diethyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]ethane-1,2-diamine;dihydrochloride
CID 17331952
2-methyl-5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]pentan-1-ol
CID 103859574
3-ethenoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine
CID 43771289
2-ethoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine
CID 115655562

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethane-1,2-diamine (CID 43761839) is N',N'-diethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethane-1,2-diamine is CCN(CC)CCNCc1ccc(CSC)o1.
What is the InChIKey of N',N'-diethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethane-1,2-diamine?
The InChIKey is QYQZFRPVSFDADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-4-15(5-2)9-8-14-10-12-6-7-13(16-12)11-17-3/h6-7,14H,4-5,8-11H2,1-3H3.
What are the key properties of N',N'-diethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethane-1,2-diamine?
N',N'-diethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethane-1,2-diamine has a molecular weight of 256.41 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 43761839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).