3,3-diethoxy-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine

C13H23NO2S — CID 81407847

IUPAC3,3-diethoxy-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine
SMILESCCOC(CCN[C@@H](C)c1cccs1)OCC
InChIInChI=1S/C13H23NO2S/c1-4-15-13(16-5-2)8-9-14-11(3)12-7-6-10-17-12/h6-7,10-11,13-14H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeySNACJCBMBSMFGI-NSHDSACASA-N
MW257.40 g/mol
LogP3.19
Rot. Bonds9

About 3,3-diethoxy-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine

3,3-diethoxy-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine (PubChem CID 81407847) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 3,3-diethoxy-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine.

Molecular Properties

Compound Name3,3-diethoxy-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine
PubChem CID81407847
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name3,3-diethoxy-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine
SMILESCCOC(CCN[C@@H](C)c1cccs1)OCC
InChIInChI=1S/C13H23NO2S/c1-4-15-13(16-5-2)8-9-14-11(3)12-7-6-10-17-12/h6-7,10-11,13-14H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeySNACJCBMBSMFGI-NSHDSACASA-N
XLogP3.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(1S)-1-thiophen-2-ylethyl]pentan-1-amine
CID 83156028
2-ethoxy-N-propyl-1-thiophen-2-ylpropan-1-amine
CID 64534607
2-(1-thiophen-2-ylethylamino)ethanol
CID 43151185
N-[(1R)-1-thiophen-2-ylethyl]heptan-1-amine
CID 81398404
1-thiophen-2-yl-N-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]ethanamine
CID 66276843
N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3-diethoxypropan-1-amine
CID 81378294
3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine
CID 81398667
3-fluoro-N-[(1R)-1-thiophen-2-ylethyl]propan-1-amine
CID 81408503
(1S)-N-[2-(2-methylpropoxy)ethyl]-1-thiophen-2-ylethanamine
CID 106452323
(1S)-N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1-thiophen-2-ylethanamine
CID 104562673
2-methyl-N-[(1R)-1-thiophen-2-ylethyl]pentan-1-amine
CID 81398925
N-[(1R)-1-thiophen-2-ylethyl]but-3-yn-1-amine
CID 81408577

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine?
The IUPAC name of 3,3-diethoxy-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine (CID 81407847) is 3,3-diethoxy-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine.
What is the SMILES notation for 3,3-diethoxy-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine?
The canonical SMILES for 3,3-diethoxy-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine is CCOC(CCN[C@@H](C)c1cccs1)OCC.
What is the InChIKey of 3,3-diethoxy-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine?
The InChIKey is SNACJCBMBSMFGI-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO2S/c1-4-15-13(16-5-2)8-9-14-11(3)12-7-6-10-17-12/h6-7,10-11,13-14H,4-5,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 3,3-diethoxy-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine?
3,3-diethoxy-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine has a molecular weight of 257.40 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine is sourced from PubChem (CID 81407847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).