2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine

C11H18N2S — CID 63981413

IUPAC2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine
SMILESCSCC(C)CNc1ccccc1N
InChIInChI=1S/C11H18N2S/c1-9(8-14-2)7-13-11-6-4-3-5-10(11)12/h3-6,9,13H,7-8,12H2,1-2H3
InChIKeyJFLGBTNBZVFSHW-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.68
Rot. Bonds5

About 2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine

2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine (PubChem CID 63981413) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine
PubChem CID63981413
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine
SMILESCSCC(C)CNc1ccccc1N
InChIInChI=1S/C11H18N2S/c1-9(8-14-2)7-13-11-6-4-3-5-10(11)12/h3-6,9,13H,7-8,12H2,1-2H3
InChIKeyJFLGBTNBZVFSHW-UHFFFAOYSA-N
XLogP2.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline
CID 66418078
N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline
CID 63967008
2-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63981409
ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate
CID 63963972
4-amino-N-ethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]benzamide
CID 63981201
1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine
CID 80839797
2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline
CID 63967034
5-N-(2-methyl-3-methylsulfanylpropyl)pyridine-2,5-diamine
CID 63982053
1-(2-aminoanilino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 106243794
6-hydrazinyl-N-(2-methyl-3-methylsulfanylpropyl)-2-phenylpyrimidin-4-amine
CID 115916202
5-N-(2-methyl-3-methylsulfanylpropyl)-4-phenyl-1,2-thiazole-3,5-diamine
CID 103381246
5-methyl-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929014

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine?
The IUPAC name of 2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine (CID 63981413) is 2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine?
The canonical SMILES for 2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine is CSCC(C)CNc1ccccc1N.
What is the InChIKey of 2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine?
The InChIKey is JFLGBTNBZVFSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-9(8-14-2)7-13-11-6-4-3-5-10(11)12/h3-6,9,13H,7-8,12H2,1-2H3.
What are the key properties of 2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine?
2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine has a molecular weight of 210.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 63981413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).