N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine

C11H16FNS — CID 63378460

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc(F)c(C)c1
InChIInChI=1S/C11H16FNS/c1-9-7-10(3-4-11(9)12)8-13-5-6-14-2/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyMKJADATYSQTBNH-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.59
Rot. Bonds5

About N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine

N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine (PubChem CID 63378460) has the molecular formula C11H16FNS and a molecular weight of 213.32 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine
PubChem CID63378460
Molecular FormulaC11H16FNS
Molecular Weight213.32 g/mol
Exact Mass213.10
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc(F)c(C)c1
InChIInChI=1S/C11H16FNS/c1-9-7-10(3-4-11(9)12)8-13-5-6-14-2/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyMKJADATYSQTBNH-UHFFFAOYSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.59
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-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine
CID 60658373
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylsulfanylethanamine
CID 60658246
3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63226166
N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647661
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 55024563
N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204862
N-[(4-fluoro-3-methylphenyl)methyl]-2-(2-methoxyethoxy)ethanamine
CID 62120248
N-[(4-fluoro-3-methylphenyl)methyl]-3-phenylpropan-1-amine
CID 60705049
N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine
CID 115692957
2,2,2-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 62120717
N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 62538091
3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid
CID 58691913

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine (CID 63378460) is N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine is CSCCNCc1ccc(F)c(C)c1.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine?
The InChIKey is MKJADATYSQTBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNS/c1-9-7-10(3-4-11(9)12)8-13-5-6-14-2/h3-4,7,13H,5-6,8H2,1-2H3.
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine?
N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine has a molecular weight of 213.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine is sourced from PubChem (CID 63378460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).