2-pentylsulfinyl-1-(4-propylphenyl)ethanamine

C16H27NOS — CID 107758972

IUPAC2-pentylsulfinyl-1-(4-propylphenyl)ethanamine
SMILESCCCCCS(=O)CC(N)c1ccc(CCC)cc1
InChIInChI=1S/C16H27NOS/c1-3-5-6-12-19(18)13-16(17)15-10-8-14(7-4-2)9-11-15/h8-11,16H,3-7,12-13,17H2,1-2H3
InChIKeyZTFPHRMWOZWQDP-UHFFFAOYSA-N
MW281.46 g/mol
LogP3.58
Rot. Bonds9

About 2-pentylsulfinyl-1-(4-propylphenyl)ethanamine

2-pentylsulfinyl-1-(4-propylphenyl)ethanamine (PubChem CID 107758972) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 2-pentylsulfinyl-1-(4-propylphenyl)ethanamine.

Molecular Properties

Compound Name2-pentylsulfinyl-1-(4-propylphenyl)ethanamine
PubChem CID107758972
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name2-pentylsulfinyl-1-(4-propylphenyl)ethanamine
SMILESCCCCCS(=O)CC(N)c1ccc(CCC)cc1
InChIInChI=1S/C16H27NOS/c1-3-5-6-12-19(18)13-16(17)15-10-8-14(7-4-2)9-11-15/h8-11,16H,3-7,12-13,17H2,1-2H3
InChIKeyZTFPHRMWOZWQDP-UHFFFAOYSA-N
XLogP3.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
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

2-pentylsulfinyl-1-phenylethanamine
CID 107758816
1-phenyl-2-propylsulfinylethanamine
CID 64653199
1-(4-ethylphenyl)-2-ethylsulfinylethanamine
CID 64653160
2-heptoxy-1-(4-propylphenyl)ethanamine
CID 43127468
(1R)-1-(4-pentylphenyl)ethane-1,2-diamine
CID 66517020
2-(3-chlorophenyl)sulfinyl-1-(4-propylphenyl)ethanamine
CID 64660330
2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 64653919
2-amino-2-(4-octylphenyl)ethanol
CID 19881300
(3R)-3-amino-3-(4-propylphenyl)propanoic acid
CID 95997919
2-(2-butoxyethoxy)-1-(4-propylphenyl)ethanamine
CID 43127522
N'-butyl-N'-methyl-1-(4-propylphenyl)ethane-1,2-diamine
CID 43105672
N-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine
CID 107758989

Frequently Asked Questions

What is the IUPAC name of 2-pentylsulfinyl-1-(4-propylphenyl)ethanamine?
The IUPAC name of 2-pentylsulfinyl-1-(4-propylphenyl)ethanamine (CID 107758972) is 2-pentylsulfinyl-1-(4-propylphenyl)ethanamine.
What is the SMILES notation for 2-pentylsulfinyl-1-(4-propylphenyl)ethanamine?
The canonical SMILES for 2-pentylsulfinyl-1-(4-propylphenyl)ethanamine is CCCCCS(=O)CC(N)c1ccc(CCC)cc1.
What is the InChIKey of 2-pentylsulfinyl-1-(4-propylphenyl)ethanamine?
The InChIKey is ZTFPHRMWOZWQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-3-5-6-12-19(18)13-16(17)15-10-8-14(7-4-2)9-11-15/h8-11,16H,3-7,12-13,17H2,1-2H3.
What are the key properties of 2-pentylsulfinyl-1-(4-propylphenyl)ethanamine?
2-pentylsulfinyl-1-(4-propylphenyl)ethanamine has a molecular weight of 281.46 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 2-pentylsulfinyl-1-(4-propylphenyl)ethanamine is sourced from PubChem (CID 107758972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).