N-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine

C14H24N2S — CID 116949337

IUPACN-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine
SMILESCNC(CCCN)c1ccc(SC(C)C)cc1
InChIInChI=1S/C14H24N2S/c1-11(2)17-13-8-6-12(7-9-13)14(16-3)5-4-10-15/h6-9,11,14,16H,4-5,10,15H2,1-3H3
InChIKeyHVHBMZVAKXGHEN-UHFFFAOYSA-N
MW252.43 g/mol
LogP3.19
Rot. Bonds7

About N-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine

N-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine (PubChem CID 116949337) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is N-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine.

Molecular Properties

Compound NameN-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine
PubChem CID116949337
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC NameN-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine
SMILESCNC(CCCN)c1ccc(SC(C)C)cc1
InChIInChI=1S/C14H24N2S/c1-11(2)17-13-8-6-12(7-9-13)14(16-3)5-4-10-15/h6-9,11,14,16H,4-5,10,15H2,1-3H3
InChIKeyHVHBMZVAKXGHEN-UHFFFAOYSA-N
XLogP3.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine?
The IUPAC name of N-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine (CID 116949337) is N-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine.
What is the SMILES notation for N-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine?
The canonical SMILES for N-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine is CNC(CCCN)c1ccc(SC(C)C)cc1.
What is the InChIKey of N-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine?
The InChIKey is HVHBMZVAKXGHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-11(2)17-13-8-6-12(7-9-13)14(16-3)5-4-10-15/h6-9,11,14,16H,4-5,10,15H2,1-3H3.
What are the key properties of N-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine?
N-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine has a molecular weight of 252.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine is sourced from PubChem (CID 116949337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).