2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid

C15H21NO2S — CID 83046939

IUPAC2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid
SMILESCCCC(Sc1cccc(CNC2CC2)c1)C(=O)O
InChIInChI=1S/C15H21NO2S/c1-2-4-14(15(17)18)19-13-6-3-5-11(9-13)10-16-12-7-8-12/h3,5-6,9,12,14,16H,2,4,7-8,10H2,1H3,(H,17,18)
InChIKeyTYSSANNNHDWFJC-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.28
Rot. Bonds8

About 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid

2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid (PubChem CID 83046939) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid.

Molecular Properties

Compound Name2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid
PubChem CID83046939
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid
SMILESCCCC(Sc1cccc(CNC2CC2)c1)C(=O)O
InChIInChI=1S/C15H21NO2S/c1-2-4-14(15(17)18)19-13-6-3-5-11(9-13)10-16-12-7-8-12/h3,5-6,9,12,14,16H,2,4,7-8,10H2,1H3,(H,17,18)
InChIKeyTYSSANNNHDWFJC-UHFFFAOYSA-N
XLogP3.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid
CID 83046689
2-[3-[(tert-butylamino)methyl]phenyl]sulfanylpentanoic acid
CID 83047078
2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid
CID 66349013
1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol
CID 114250004
N-[[3-(2-ethylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66349069
N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine
CID 83169209
2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol
CID 66347327
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid
CID 66349116
N-[[3-(pentan-2-yloxymethyl)phenyl]methyl]cyclopropanamine
CID 102987001
N-[[3-(2-methylpentoxymethyl)phenyl]methyl]cyclopropanamine
CID 103285638
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347709
N-[[3-[(4-methylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347718

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid?
The IUPAC name of 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid (CID 83046939) is 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid.
What is the SMILES notation for 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid?
The canonical SMILES for 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid is CCCC(Sc1cccc(CNC2CC2)c1)C(=O)O.
What is the InChIKey of 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid?
The InChIKey is TYSSANNNHDWFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-4-14(15(17)18)19-13-6-3-5-11(9-13)10-16-12-7-8-12/h3,5-6,9,12,14,16H,2,4,7-8,10H2,1H3,(H,17,18).
What are the key properties of 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid?
2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid has a molecular weight of 279.41 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentanoic acid is sourced from PubChem (CID 83046939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).