2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid

C14H21NO3S — CID 66349116

IUPAC2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid
SMILESCCC(Sc1cccc(CNCCOC)c1)C(=O)O
InChIInChI=1S/C14H21NO3S/c1-3-13(14(16)17)19-12-6-4-5-11(9-12)10-15-7-8-18-2/h4-6,9,13,15H,3,7-8,10H2,1-2H3,(H,16,17)
InChIKeyYPFGTKQLWUTDMH-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.38
Rot. Bonds9

About 2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid

2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid (PubChem CID 66349116) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid
PubChem CID66349116
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid
SMILESCCC(Sc1cccc(CNCCOC)c1)C(=O)O
InChIInChI=1S/C14H21NO3S/c1-3-13(14(16)17)19-12-6-4-5-11(9-12)10-15-7-8-18-2/h4-6,9,13,15H,3,7-8,10H2,1-2H3,(H,16,17)
InChIKeyYPFGTKQLWUTDMH-UHFFFAOYSA-N
XLogP2.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid
CID 66349013
2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid
CID 83046689
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanamide
CID 66348346
N-[[3-(difluoromethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 66348149
2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine
CID 66347565
2-methoxy-N-[[3-(3-methoxypropylsulfanyl)phenyl]methyl]ethanamine
CID 66348144
3-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-N,N-dimethylpropanamide
CID 66349314
2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide
CID 66348073
N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 66348142
2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine
CID 66348917
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid
CID 83047078

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid?
The IUPAC name of 2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid (CID 66349116) is 2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid is CCC(Sc1cccc(CNCCOC)c1)C(=O)O.
What is the InChIKey of 2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid?
The InChIKey is YPFGTKQLWUTDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-13(14(16)17)19-12-6-4-5-11(9-12)10-15-7-8-18-2/h4-6,9,13,15H,3,7-8,10H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid?
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 66349116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).