N-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine

C16H27NOS — CID 107758989

IUPACN-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine
SMILESCCCCCS(=O)CC(NCC)c1ccc(C)cc1
InChIInChI=1S/C16H27NOS/c1-4-6-7-12-19(18)13-16(17-5-2)15-10-8-14(3)9-11-15/h8-11,16-17H,4-7,12-13H2,1-3H3
InChIKeySBVSESRJLRNROF-UHFFFAOYSA-N
MW281.47 g/mol
LogP3.58
Rot. Bonds9

About N-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine

N-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine (PubChem CID 107758989) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is N-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine.

Molecular Properties

Compound NameN-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine
PubChem CID107758989
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC NameN-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine
SMILESCCCCCS(=O)CC(NCC)c1ccc(C)cc1
InChIInChI=1S/C16H27NOS/c1-4-6-7-12-19(18)13-16(17-5-2)15-10-8-14(3)9-11-15/h8-11,16-17H,4-7,12-13H2,1-3H3
InChIKeySBVSESRJLRNROF-UHFFFAOYSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.58
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-ethyl-2-(2-methoxyethylsulfinyl)-1-(4-methylphenyl)ethanamine
CID 64652293
N-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine
CID 107758918
1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine
CID 107758786
N-ethyl-1-(4-methylphenyl)-2-pentylsulfonylethanamine
CID 107758684
N-ethyl-2-(3-methoxypropylsulfinyl)-1-phenylethanamine
CID 64658613
N-ethyl-2-(4-methylphenyl)sulfinyl-1-phenylethanamine
CID 64658277
1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine
CID 107758959
N-[1-(4-methylphenyl)-2-propan-2-ylsulfinylethyl]propan-1-amine
CID 64656607
N-ethyl-2-(2-methoxyethylsulfinyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 64652092
N-[1-(4-ethylphenyl)-2-propylsulfinylethyl]propan-1-amine
CID 64653205
2-pentylsulfinyl-1-(4-propylphenyl)ethanamine
CID 107758972
N-[1-(4-methylphenyl)propyl]octan-1-amine
CID 43225299

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine?
The IUPAC name of N-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine (CID 107758989) is N-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine.
What is the SMILES notation for N-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine?
The canonical SMILES for N-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine is CCCCCS(=O)CC(NCC)c1ccc(C)cc1.
What is the InChIKey of N-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine?
The InChIKey is SBVSESRJLRNROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-4-6-7-12-19(18)13-16(17-5-2)15-10-8-14(3)9-11-15/h8-11,16-17H,4-7,12-13H2,1-3H3.
What are the key properties of N-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine?
N-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine has a molecular weight of 281.47 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine is sourced from PubChem (CID 107758989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).