N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine

C11H17NOS — CID 71930850

IUPACN-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine
SMILESCc1cccc(CNCCS(C)=O)c1
InChIInChI=1S/C11H17NOS/c1-10-4-3-5-11(8-10)9-12-6-7-14(2)13/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyIMJRKLOIHNQTEL-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.46
Rot. Bonds5

About N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine

N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine (PubChem CID 71930850) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine
PubChem CID71930850
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC NameN-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine
SMILESCc1cccc(CNCCS(C)=O)c1
InChIInChI=1S/C11H17NOS/c1-10-4-3-5-11(8-10)9-12-6-7-14(2)13/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyIMJRKLOIHNQTEL-UHFFFAOYSA-N
XLogP1.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.46
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-(methoxymethyl)phenyl]methyl]-2-methylsulfinylethanamine
CID 115654099
N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine
CID 97070832
3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile
CID 95770853
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
N'-[2-[2-[(3-methylphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69241095
N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115688195
2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine
CID 60902906
2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 115632669
6-chloro-N-[(3-methylphenyl)methyl]hexan-1-amine
CID 107845610
N-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine
CID 106723289
N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723290
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine
CID 115702492

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine?
The IUPAC name of N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine (CID 71930850) is N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine?
The canonical SMILES for N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine is Cc1cccc(CNCCS(C)=O)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine?
The InChIKey is IMJRKLOIHNQTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-10-4-3-5-11(8-10)9-12-6-7-14(2)13/h3-5,8,12H,6-7,9H2,1-2H3.
What are the key properties of N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine?
N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine has a molecular weight of 211.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine is sourced from PubChem (CID 71930850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).