2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline

C12H20N2S — CID 66418078

IUPAC2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline
SMILESCSCC(C)CNCc1ccccc1N
InChIInChI=1S/C12H20N2S/c1-10(9-15-2)7-14-8-11-5-3-4-6-12(11)13/h3-6,10,14H,7-9,13H2,1-2H3
InChIKeyKHLNHPJYQNIZLR-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.36
Rot. Bonds6

About 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline

2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline (PubChem CID 66418078) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline.

Molecular Properties

Compound Name2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline
PubChem CID66418078
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline
SMILESCSCC(C)CNCc1ccccc1N
InChIInChI=1S/C12H20N2S/c1-10(9-15-2)7-14-8-11-5-3-4-6-12(11)13/h3-6,10,14H,7-9,13H2,1-2H3
InChIKeyKHLNHPJYQNIZLR-UHFFFAOYSA-N
XLogP2.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.36
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

3-[(2-aminophenyl)methylamino]-2-methylpropan-1-ol
CID 66419250
2-methyl-N-[(2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63981721
2-[(2,3-dimethylbutylamino)methyl]aniline
CID 64596728
methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate
CID 63981055
2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63981413
2-[(3-methylbutylamino)methyl]aniline
CID 65439123
N-[(2-aminophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 106703486
2-methyl-3-methylsulfanyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)propan-1-amine
CID 63965507
N-(1-benzofuran-2-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine
CID 63981918
2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid
CID 13340365
(2R)-2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid
CID 13340366
2-methyl-N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfanylpropan-1-amine
CID 79267876

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline?
The IUPAC name of 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline (CID 66418078) is 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline.
What is the SMILES notation for 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline?
The canonical SMILES for 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline is CSCC(C)CNCc1ccccc1N.
What is the InChIKey of 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline?
The InChIKey is KHLNHPJYQNIZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-10(9-15-2)7-14-8-11-5-3-4-6-12(11)13/h3-6,10,14H,7-9,13H2,1-2H3.
What are the key properties of 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline?
2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline has a molecular weight of 224.37 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline is sourced from PubChem (CID 66418078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).