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

C14H24N2S — CID 115201141

IUPACN'-methyl-N'-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine
SMILESCC(C)Sc1ccc(N(C)CCCCN)cc1
InChIInChI=1S/C14H24N2S/c1-12(2)17-14-8-6-13(7-9-14)16(3)11-5-4-10-15/h6-9,12H,4-5,10-11,15H2,1-3H3
InChIKeyJGRUZSGGKKLOLQ-UHFFFAOYSA-N
MW252.43 g/mol
LogP3.36
Rot. Bonds7

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

N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine (PubChem CID 115201141) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine
PubChem CID115201141
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC NameN'-methyl-N'-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine
SMILESCC(C)Sc1ccc(N(C)CCCCN)cc1
InChIInChI=1S/C14H24N2S/c1-12(2)17-14-8-6-13(7-9-14)16(3)11-5-4-10-15/h6-9,12H,4-5,10-11,15H2,1-3H3
InChIKeyJGRUZSGGKKLOLQ-UHFFFAOYSA-N
XLogP3.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine?
The IUPAC name of N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine (CID 115201141) is N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine.
What is the SMILES notation for N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine?
The canonical SMILES for N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine is CC(C)Sc1ccc(N(C)CCCCN)cc1.
What is the InChIKey of N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine?
The InChIKey is JGRUZSGGKKLOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-12(2)17-14-8-6-13(7-9-14)16(3)11-5-4-10-15/h6-9,12H,4-5,10-11,15H2,1-3H3.
What are the key properties of N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine?
N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine has a molecular weight of 252.43 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine is sourced from PubChem (CID 115201141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).