N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine

C12H19NOS — CID 97070832

IUPACN-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine
SMILESCc1ccc(CNCC[S@](C)=O)cc1C
InChIInChI=1S/C12H19NOS/c1-10-4-5-12(8-11(10)2)9-13-6-7-15(3)14/h4-5,8,13H,6-7,9H2,1-3H3/t15-/m0/s1
InChIKeyJHUFPWFMBMMXTJ-HNNXBMFYSA-N
MW225.36 g/mol
LogP1.77
Rot. Bonds5

About N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine

N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine (PubChem CID 97070832) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine
PubChem CID97070832
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine
SMILESCc1ccc(CNCC[S@](C)=O)cc1C
InChIInChI=1S/C12H19NOS/c1-10-4-5-12(8-11(10)2)9-13-6-7-15(3)14/h4-5,8,13H,6-7,9H2,1-3H3/t15-/m0/s1
InChIKeyJHUFPWFMBMMXTJ-HNNXBMFYSA-N
XLogP1.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 71930850
2-methylsulfinyl-N-(naphthalen-2-ylmethyl)ethanamine
CID 115632533
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632650
2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol
CID 115978630
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine
CID 115702492
N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632527
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632567
2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 115632669
4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol
CID 115654121
2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 115632551
N-(1H-indazol-6-ylmethyl)-2-methylsulfinylethanamine
CID 115632496
3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile
CID 95770853

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine (CID 97070832) is N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine is Cc1ccc(CNCC[S@](C)=O)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine?
The InChIKey is JHUFPWFMBMMXTJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10-4-5-12(8-11(10)2)9-13-6-7-15(3)14/h4-5,8,13H,6-7,9H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine?
N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine has a molecular weight of 225.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine is sourced from PubChem (CID 97070832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).