1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine

C15H25NS — CID 107763036

IUPAC1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine
SMILESCCCCCSCC(N)c1ccc(C)c(C)c1
InChIInChI=1S/C15H25NS/c1-4-5-6-9-17-11-15(16)14-8-7-12(2)13(3)10-14/h7-8,10,15H,4-6,9,11,16H2,1-3H3
InChIKeyLERRHGCRKNVWCD-UHFFFAOYSA-N
MW251.44 g/mol
LogP4.23
Rot. Bonds7

About 1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine

1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine (PubChem CID 107763036) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine
PubChem CID107763036
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine
SMILESCCCCCSCC(N)c1ccc(C)c(C)c1
InChIInChI=1S/C15H25NS/c1-4-5-6-9-17-11-15(16)14-8-7-12(2)13(3)10-14/h7-8,10,15H,4-6,9,11,16H2,1-3H3
InChIKeyLERRHGCRKNVWCD-UHFFFAOYSA-N
XLogP4.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.23
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

(1R)-1-(3,4-dimethylphenyl)hexan-1-amine;hydrochloride
CID 171200481
1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine
CID 107762984
2-butylsulfanyl-1-(4-propan-2-ylphenyl)ethanamine
CID 64611096
2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 64611504
ethyl 2-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanylacetate
CID 64613760
2-butylsulfanyl-1-phenylethanamine
CID 63771735
1-(3,4-dimethylphenyl)-N'-methyl-N'-pentylethane-1,2-diamine
CID 43294808
2-butylsulfanyl-1-(4-phenylphenyl)ethanamine
CID 64611302
2-butylsulfanyl-1-(2,4,6-trimethylphenyl)ethanamine
CID 64609235
2-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)ethanamine
CID 107128759
(1S)-1-(4-chloro-3-methylphenyl)pentan-1-amine
CID 171231485
1-(3,4-dimethylphenyl)-2-pyrimidin-2-ylsulfanylethanamine
CID 64647669

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine (CID 107763036) is 1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine is CCCCCSCC(N)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine?
The InChIKey is LERRHGCRKNVWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-4-5-6-9-17-11-15(16)14-8-7-12(2)13(3)10-14/h7-8,10,15H,4-6,9,11,16H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine?
1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine has a molecular weight of 251.44 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-pentylsulfanylethanamine is sourced from PubChem (CID 107763036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).