1-N-methyl-1-N-(4-methylsulfanylphenyl)butane-1,3-diamine

C12H20N2S — CID 115199187

IUPAC1-N-methyl-1-N-(4-methylsulfanylphenyl)butane-1,3-diamine
SMILESCSc1ccc(N(C)CCC(C)N)cc1
InChIInChI=1S/C12H20N2S/c1-10(13)8-9-14(2)11-4-6-12(15-3)7-5-11/h4-7,10H,8-9,13H2,1-3H3
InChIKeyVFXPHCQRYRAALK-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.58
Rot. Bonds5

About 1-N-methyl-1-N-(4-methylsulfanylphenyl)butane-1,3-diamine

1-N-methyl-1-N-(4-methylsulfanylphenyl)butane-1,3-diamine (PubChem CID 115199187) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-N-methyl-1-N-(4-methylsulfanylphenyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-(4-methylsulfanylphenyl)butane-1,3-diamine
PubChem CID115199187
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name1-N-methyl-1-N-(4-methylsulfanylphenyl)butane-1,3-diamine
SMILESCSc1ccc(N(C)CCC(C)N)cc1
InChIInChI=1S/C12H20N2S/c1-10(13)8-9-14(2)11-4-6-12(15-3)7-5-11/h4-7,10H,8-9,13H2,1-3H3
InChIKeyVFXPHCQRYRAALK-UHFFFAOYSA-N
XLogP2.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-(4-bromophenyl)-1-N-methylbutane-1,3-diamine
CID 115199107
1-N-methyl-1-N-naphthalen-2-ylbutane-1,3-diamine
CID 115199230
1-N-(4-tert-butylphenyl)-1-N-methylpentane-1,4-diamine
CID 115203665
1-N-(6-methoxynaphthalen-2-yl)-1-N-methylbutane-1,3-diamine
CID 115199231
1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine
CID 115199109
1-N,4-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]pentane-1,3-diamine
CID 115317249
N',1-bis(4-fluorophenyl)-N'-methylpropane-1,3-diamine
CID 62645224
(2R)-2-amino-N-methyl-N-(4-methylsulfanylphenyl)propanamide;hydrochloride
CID 119320848
2-[(N-methyl-4-methylsulfanylanilino)methyl]butan-1-ol
CID 115250682
6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115199203
2-amino-3-hydroxy-N-methyl-N-(4-methylsulfanylphenyl)propanamide
CID 115179752
4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline
CID 63817257

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-(4-methylsulfanylphenyl)butane-1,3-diamine?
The IUPAC name of 1-N-methyl-1-N-(4-methylsulfanylphenyl)butane-1,3-diamine (CID 115199187) is 1-N-methyl-1-N-(4-methylsulfanylphenyl)butane-1,3-diamine.
What is the SMILES notation for 1-N-methyl-1-N-(4-methylsulfanylphenyl)butane-1,3-diamine?
The canonical SMILES for 1-N-methyl-1-N-(4-methylsulfanylphenyl)butane-1,3-diamine is CSc1ccc(N(C)CCC(C)N)cc1.
What is the InChIKey of 1-N-methyl-1-N-(4-methylsulfanylphenyl)butane-1,3-diamine?
The InChIKey is VFXPHCQRYRAALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-10(13)8-9-14(2)11-4-6-12(15-3)7-5-11/h4-7,10H,8-9,13H2,1-3H3.
What are the key properties of 1-N-methyl-1-N-(4-methylsulfanylphenyl)butane-1,3-diamine?
1-N-methyl-1-N-(4-methylsulfanylphenyl)butane-1,3-diamine has a molecular weight of 224.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-(4-methylsulfanylphenyl)butane-1,3-diamine is sourced from PubChem (CID 115199187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).