2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid

C15H23NO2S — CID 83046689

IUPAC2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid
SMILESCCCNCc1cccc(SC(CCC)C(=O)O)c1
InChIInChI=1S/C15H23NO2S/c1-3-6-14(15(17)18)19-13-8-5-7-12(10-13)11-16-9-4-2/h5,7-8,10,14,16H,3-4,6,9,11H2,1-2H3,(H,17,18)
InChIKeyIQGJNBWHOXVFNN-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.53
Rot. Bonds9

About 2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid

2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid (PubChem CID 83046689) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid.

Molecular Properties

Compound Name2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid
PubChem CID83046689
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid
SMILESCCCNCc1cccc(SC(CCC)C(=O)O)c1
InChIInChI=1S/C15H23NO2S/c1-3-6-14(15(17)18)19-13-8-5-7-12(10-13)11-16-9-4-2/h5,7-8,10,14,16H,3-4,6,9,11H2,1-2H3,(H,17,18)
InChIKeyIQGJNBWHOXVFNN-UHFFFAOYSA-N
XLogP3.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid
CID 83047078
2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid
CID 83046939
2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid
CID 66349013
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid
CID 66349116
2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide
CID 66348073
N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide
CID 66347676
N,N-dimethyl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide
CID 66348834
ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate
CID 66349620
4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
CID 66347276
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
N-ethyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66348230
3-(propylaminomethyl)phenol
CID 10725714

Frequently Asked Questions

What is the IUPAC name of 2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid?
The IUPAC name of 2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid (CID 83046689) is 2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid.
What is the SMILES notation for 2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid?
The canonical SMILES for 2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid is CCCNCc1cccc(SC(CCC)C(=O)O)c1.
What is the InChIKey of 2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid?
The InChIKey is IQGJNBWHOXVFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-3-6-14(15(17)18)19-13-8-5-7-12(10-13)11-16-9-4-2/h5,7-8,10,14,16H,3-4,6,9,11H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid?
2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid has a molecular weight of 281.42 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid is sourced from PubChem (CID 83046689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).