3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid

C12H19NO3S — CID 143275367

IUPAC3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid
SMILESCOc1cccc(C(C)NCCCS(=O)O)c1
InChIInChI=1S/C12H19NO3S/c1-10(13-7-4-8-17(14)15)11-5-3-6-12(9-11)16-2/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,14,15)
InChIKeyOTDPTMRHOZAKAT-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.96
Rot. Bonds7

About 3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid

3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid (PubChem CID 143275367) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid
PubChem CID143275367
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid
SMILESCOc1cccc(C(C)NCCCS(=O)O)c1
InChIInChI=1S/C12H19NO3S/c1-10(13-7-4-8-17(14)15)11-5-3-6-12(9-11)16-2/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,14,15)
InChIKeyOTDPTMRHOZAKAT-UHFFFAOYSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid
CID 143236265
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
N-[1-(3-methoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 18357750
N-[(1S)-1-(3-methoxyphenyl)ethyl]hexan-1-amine
CID 30052666
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-phenylbutan-1-amine
CID 104893847
4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-N,N-dimethylbutanamide
CID 81372994
4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373125
N-[1-(3-methoxyphenyl)ethyl]-3-methylbutan-1-amine
CID 43193047
3-ethoxy-N-[1-(3-methoxyphenyl)ethyl]propan-1-amine
CID 43196156
N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657976
tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103821967
2-[1-(3-methoxyphenyl)ethylamino]ethyl carbamate
CID 83210619

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid?
The IUPAC name of 3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid (CID 143275367) is 3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid.
What is the SMILES notation for 3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid?
The canonical SMILES for 3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid is COc1cccc(C(C)NCCCS(=O)O)c1.
What is the InChIKey of 3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid?
The InChIKey is OTDPTMRHOZAKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-10(13-7-4-8-17(14)15)11-5-3-6-12(9-11)16-2/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid?
3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid has a molecular weight of 257.35 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid is sourced from PubChem (CID 143275367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).