1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine

C16H27NOS — CID 107758786

IUPAC1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine
SMILESCCCCCS(=O)CC(NC)c1cc(C)cc(C)c1
InChIInChI=1S/C16H27NOS/c1-5-6-7-8-19(18)12-16(17-4)15-10-13(2)9-14(3)11-15/h9-11,16-17H,5-8,12H2,1-4H3
InChIKeyPIHGVVOIDNIWCG-UHFFFAOYSA-N
MW281.46 g/mol
LogP3.50
Rot. Bonds8

About 1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine

1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine (PubChem CID 107758786) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine
PubChem CID107758786
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine
SMILESCCCCCS(=O)CC(NC)c1cc(C)cc(C)c1
InChIInChI=1S/C16H27NOS/c1-5-6-7-8-19(18)12-16(17-4)15-10-13(2)9-14(3)11-15/h9-11,16-17H,5-8,12H2,1-4H3
InChIKeyPIHGVVOIDNIWCG-UHFFFAOYSA-N
XLogP3.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 53.50
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-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine
CID 107758918
1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine
CID 107760460
1-(3,5-dimethylphenyl)-N-methylhexan-1-amine
CID 115797265
1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine
CID 107758959
N-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine
CID 107758989
N-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine
CID 107760593
2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 64653710
1-(4-ethylphenyl)-N-methyl-2-propylsulfinylethanamine
CID 64651139
1-(3-bromo-5-methylphenyl)-N-methylheptan-1-amine
CID 115833289
N,3,3-trimethyl-1-pentylsulfinylbutan-2-amine
CID 107758766
N-methyl-1-(4-phenylphenyl)-2-propylsulfinylethanamine
CID 64652573
1-(3,5-dimethylphenyl)-N-methyl-2-(2,4,6-trimethylphenyl)ethanamine
CID 115828652

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine?
The IUPAC name of 1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine (CID 107758786) is 1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine is CCCCCS(=O)CC(NC)c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine?
The InChIKey is PIHGVVOIDNIWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-5-6-7-8-19(18)12-16(17-4)15-10-13(2)9-14(3)11-15/h9-11,16-17H,5-8,12H2,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine?
1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine has a molecular weight of 281.46 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine is sourced from PubChem (CID 107758786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).