2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine

C13H22N2S — CID 115251485

IUPAC2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine
SMILESCCC(CN)CNCc1ccc(SC)cc1
InChIInChI=1S/C13H22N2S/c1-3-11(8-14)9-15-10-12-4-6-13(16-2)7-5-12/h4-7,11,15H,3,8-10,14H2,1-2H3
InChIKeyQTAICKLJGUSSJY-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.48
Rot. Bonds7

About 2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine

2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine (PubChem CID 115251485) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine
PubChem CID115251485
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine
SMILESCCC(CN)CNCc1ccc(SC)cc1
InChIInChI=1S/C13H22N2S/c1-3-11(8-14)9-15-10-12-4-6-13(16-2)7-5-12/h4-7,11,15H,3,8-10,14H2,1-2H3
InChIKeyQTAICKLJGUSSJY-UHFFFAOYSA-N
XLogP2.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-N'-[(4-phenylphenyl)methyl]propane-1,3-diamine
CID 115251452
2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol
CID 115120590
3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine
CID 43100914
2-hydroxy-3-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 106170579
N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine
CID 115198540
N-methyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-amine
CID 116931850
2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 115186990
2-ethyl-N-[(4-fluorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 115254964
1-ethyl-4-methylsulfanylbenzene;methanamine
CID 168997767
3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid
CID 115123036
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 115244133
1-ethyl-4-methylsulfanylbenzene
CID 142218139

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine?
The IUPAC name of 2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine (CID 115251485) is 2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for 2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for 2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine is CCC(CN)CNCc1ccc(SC)cc1.
What is the InChIKey of 2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine?
The InChIKey is QTAICKLJGUSSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-3-11(8-14)9-15-10-12-4-6-13(16-2)7-5-12/h4-7,11,15H,3,8-10,14H2,1-2H3.
What are the key properties of 2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine?
2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine has a molecular weight of 238.40 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 115251485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).