N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine

C14H21NS — CID 103647860

IUPACN-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1ccc(C)cc1C
InChIInChI=1S/C14H21NS/c1-4-8-16-9-7-15-11-14-6-5-12(2)10-13(14)3/h4-6,10,15H,1,7-9,11H2,2-3H3
InChIKeyVXTOFRYXBILSSK-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.31
Rot. Bonds7

About N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine

N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine (PubChem CID 103647860) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
PubChem CID103647860
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1ccc(C)cc1C
InChIInChI=1S/C14H21NS/c1-4-8-16-9-7-15-11-14-6-5-12(2)10-13(14)3/h4-6,10,15H,1,7-9,11H2,2-3H3
InChIKeyVXTOFRYXBILSSK-UHFFFAOYSA-N
XLogP3.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.31
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-[(2,4-dimethylphenyl)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

3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile
CID 106427385
N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615243
2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol
CID 115907019
N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 115732344
N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647661
N-[(2,4-dimethylphenyl)methyl]-3-ethenoxypropan-1-amine
CID 28725701
2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 103647809
N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615220
2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid
CID 106429829
N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615239
5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid
CID 106429866
3-[(2,4-dimethylphenyl)methylamino]propanoic acid
CID 43139974

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine (CID 103647860) is N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine is C=CCSCCNCc1ccc(C)cc1C.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The InChIKey is VXTOFRYXBILSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-4-8-16-9-7-15-11-14-6-5-12(2)10-13(14)3/h4-6,10,15H,1,7-9,11H2,2-3H3.
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine?
N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine has a molecular weight of 235.40 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine is sourced from PubChem (CID 103647860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).