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

C13H18FNS — CID 103647661

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1ccc(F)c(C)c1
InChIInChI=1S/C13H18FNS/c1-3-7-16-8-6-15-10-12-4-5-13(14)11(2)9-12/h3-5,9,15H,1,6-8,10H2,2H3
InChIKeyKLAGWOYZLYKTGU-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.14
Rot. Bonds7

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

N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine (PubChem CID 103647661) has the molecular formula C13H18FNS and a molecular weight of 239.36 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
PubChem CID103647661
Molecular FormulaC13H18FNS
Molecular Weight239.36 g/mol
Exact Mass239.11
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1ccc(F)c(C)c1
InChIInChI=1S/C13H18FNS/c1-3-7-16-8-6-15-10-12-4-5-13(14)11(2)9-12/h3-5,9,15H,1,6-8,10H2,2H3
InChIKeyKLAGWOYZLYKTGU-UHFFFAOYSA-N
XLogP3.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615242
N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 63378460
N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615239
3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63226166
N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647860
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647846
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
4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride
CID 115615190
N-[(4-fluoro-3-methylphenyl)methyl]-2-(2-methoxyethoxy)ethanamine
CID 62120248
N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enoxypropan-1-amine
CID 114264050
2-prop-2-enylsulfanyl-N-(thiophen-3-ylmethyl)ethanamine
CID 103647779

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine (CID 103647661) is N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine is C=CCSCCNCc1ccc(F)c(C)c1.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The InChIKey is KLAGWOYZLYKTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNS/c1-3-7-16-8-6-15-10-12-4-5-13(14)11(2)9-12/h3-5,9,15H,1,6-8,10H2,2H3.
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine?
N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine has a molecular weight of 239.36 g/mol, XLogP of 3.14, 7 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-prop-2-enylsulfanylethanamine is sourced from PubChem (CID 103647661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).