4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine

C13H19NS — CID 105039765

IUPAC4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine
SMILESC=C(C)CCC(N)c1ccccc1SC
InChIInChI=1S/C13H19NS/c1-10(2)8-9-12(14)11-6-4-5-7-13(11)15-3/h4-7,12H,1,8-9,14H2,2-3H3
InChIKeyOXOQOMFSMHQJIC-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.76
Rot. Bonds5

About 4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine

4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine (PubChem CID 105039765) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine.

Molecular Properties

Compound Name4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine
PubChem CID105039765
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine
SMILESC=C(C)CCC(N)c1ccccc1SC
InChIInChI=1S/C13H19NS/c1-10(2)8-9-12(14)11-6-4-5-7-13(11)15-3/h4-7,12H,1,8-9,14H2,2-3H3
InChIKeyOXOQOMFSMHQJIC-UHFFFAOYSA-N
XLogP3.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine
CID 105039440
(1S)-1-(2-methylsulfanylphenyl)propan-1-amine
CID 103663388
(1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine
CID 55295815
2-(4-ethylphenyl)-1-(2-methylsulfanylphenyl)ethanamine
CID 115803857
1-(4-chloro-2-fluorophenyl)-4-methylpent-4-en-1-amine
CID 114474679
1-(2-methylsulfanylphenyl)-3-thiophen-3-ylpropan-1-amine
CID 115857234
2-methyl-1-(2-methylsulfanylphenyl)pentan-1-amine
CID 107893622
1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine
CID 105039225
(1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171234529
4-methyl-1-(4-methylthiophen-3-yl)pent-4-en-1-amine
CID 114475513
5-amino-5-(2-fluorophenyl)pentan-2-one
CID 116940768
1-(3,5-difluorophenyl)-4-methylpent-4-en-1-amine
CID 114474387

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine?
The IUPAC name of 4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine (CID 105039765) is 4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine.
What is the SMILES notation for 4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine?
The canonical SMILES for 4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine is C=C(C)CCC(N)c1ccccc1SC.
What is the InChIKey of 4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine?
The InChIKey is OXOQOMFSMHQJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-10(2)8-9-12(14)11-6-4-5-7-13(11)15-3/h4-7,12H,1,8-9,14H2,2-3H3.
What are the key properties of 4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine?
4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine has a molecular weight of 221.37 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine is sourced from PubChem (CID 105039765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).