1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine

C14H23NO4S — CID 64674070

IUPAC1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine
SMILESCOCCCS(=O)(=O)CC(N)c1cc(C)ccc1OC
InChIInChI=1S/C14H23NO4S/c1-11-5-6-14(19-3)12(9-11)13(15)10-20(16,17)8-4-7-18-2/h5-6,9,13H,4,7-8,10,15H2,1-3H3
InChIKeyBIJJGKTXWHCLLF-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.45
Rot. Bonds8

About 1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine

1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine (PubChem CID 64674070) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine
PubChem CID64674070
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine
SMILESCOCCCS(=O)(=O)CC(N)c1cc(C)ccc1OC
InChIInChI=1S/C14H23NO4S/c1-11-5-6-14(19-3)12(9-11)13(15)10-20(16,17)8-4-7-18-2/h5-6,9,13H,4,7-8,10,15H2,1-3H3
InChIKeyBIJJGKTXWHCLLF-UHFFFAOYSA-N
XLogP1.45
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-5-methylphenyl)-2-pentylsulfonylethanamine
CID 107758540
methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate
CID 64675155
1-(2,5-dimethoxyphenyl)-2-(2-methoxyethylsulfonyl)ethanamine
CID 64647107
2-amino-2-(2-methoxy-5-methylphenyl)-N,N-dimethylethanesulfonamide
CID 82359813
2-butylsulfonyl-1-(2,5-dimethoxyphenyl)ethanamine
CID 64674550
2-(3-methoxypropylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine
CID 64674463
2-butylsulfonyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine
CID 64675735
1-(2-methoxy-5-methylphenyl)undecan-1-amine
CID 115845828
1-(2-methoxy-5-methylphenyl)decan-1-amine
CID 65449338
2-(2-methoxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)ethanamine
CID 64614931
(2S)-2-amino-2-(2-methoxy-5-methylphenyl)ethanol
CID 55278412
N'-(2-methoxyethyl)-1-(2-methoxy-5-methylphenyl)-N'-methylethane-1,2-diamine
CID 61427087

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine (CID 64674070) is 1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine is COCCCS(=O)(=O)CC(N)c1cc(C)ccc1OC.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine?
The InChIKey is BIJJGKTXWHCLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-11-5-6-14(19-3)12(9-11)13(15)10-20(16,17)8-4-7-18-2/h5-6,9,13H,4,7-8,10,15H2,1-3H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine?
1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine has a molecular weight of 301.41 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine is sourced from PubChem (CID 64674070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).