N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine

C13H22N2S — CID 115198540

IUPACN'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine
SMILESCCSc1ccc(CNCC(C)CN)cc1
InChIInChI=1S/C13H22N2S/c1-3-16-13-6-4-12(5-7-13)10-15-9-11(2)8-14/h4-7,11,15H,3,8-10,14H2,1-2H3
InChIKeyOTBAYXLGPLEANG-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.48
Rot. Bonds7

About N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine

N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine (PubChem CID 115198540) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine
PubChem CID115198540
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC NameN'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine
SMILESCCSc1ccc(CNCC(C)CN)cc1
InChIInChI=1S/C13H22N2S/c1-3-16-13-6-4-12(5-7-13)10-15-9-11(2)8-14/h4-7,11,15H,3,8-10,14H2,1-2H3
InChIKeyOTBAYXLGPLEANG-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-[[(4-ethylsulfanylphenyl)methylamino]methyl]-3-methylbutan-1-ol
CID 115252075
N'-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine
CID 115198290
2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid
CID 115240702
N'-[(4-ethylphenyl)methyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442907
(4-ethylsulfanylphenyl)methanamine
CID 12842467
2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine
CID 115251485
2-[(4-ethylsulfanylphenyl)methyl]butan-1-amine
CID 116930905
2-methyl-N-[(4-propan-2-ylphenyl)methyl]butane-1,4-diamine
CID 115202512
N-[(4-ethylsulfanylphenyl)methyl]-2-methylpropanamide
CID 110784543
N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115202535
2-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide
CID 113384918
4-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol
CID 115217611

Frequently Asked Questions

What is the IUPAC name of N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine?
The IUPAC name of N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine (CID 115198540) is N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine?
The canonical SMILES for N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine is CCSc1ccc(CNCC(C)CN)cc1.
What is the InChIKey of N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine?
The InChIKey is OTBAYXLGPLEANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-3-16-13-6-4-12(5-7-13)10-15-9-11(2)8-14/h4-7,11,15H,3,8-10,14H2,1-2H3.
What are the key properties of N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine?
N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-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 N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine is sourced from PubChem (CID 115198540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).