2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine

C13H21FN2S — CID 61412209

IUPAC2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine
SMILESCSCCC(CN)N(C)Cc1ccccc1F
InChIInChI=1S/C13H21FN2S/c1-16(12(9-15)7-8-17-2)10-11-5-3-4-6-13(11)14/h3-6,12H,7-10,15H2,1-2H3
InChIKeyRIVLAYQMTONZNH-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.34
Rot. Bonds7

About 2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine

2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine (PubChem CID 61412209) has the molecular formula C13H21FN2S and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine
PubChem CID61412209
Molecular FormulaC13H21FN2S
Molecular Weight256.39 g/mol
Exact Mass256.14
IUPAC Name2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine
SMILESCSCCC(CN)N(C)Cc1ccccc1F
InChIInChI=1S/C13H21FN2S/c1-16(12(9-15)7-8-17-2)10-11-5-3-4-6-13(11)14/h3-6,12H,7-10,15H2,1-2H3
InChIKeyRIVLAYQMTONZNH-UHFFFAOYSA-N
XLogP2.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine?
The IUPAC name of 2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine (CID 61412209) is 2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine?
The canonical SMILES for 2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine is CSCCC(CN)N(C)Cc1ccccc1F.
What is the InChIKey of 2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine?
The InChIKey is RIVLAYQMTONZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2S/c1-16(12(9-15)7-8-17-2)10-11-5-3-4-6-13(11)14/h3-6,12H,7-10,15H2,1-2H3.
What are the key properties of 2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine?
2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine has a molecular weight of 256.39 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine is sourced from PubChem (CID 61412209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).