3-(2,2-dimethyloxan-4-yl)-3-phenyl-N-(1-thiophen-2-ylethyl)propan-1-amine

C22H31NOS — CID 2956773

IUPAC3-(2,2-dimethyloxan-4-yl)-3-phenyl-N-(1-thiophen-2-ylethyl)propan-1-amine
SMILESCC(NCCC(c1ccccc1)C1CCOC(C)(C)C1)c1cccs1
InChIInChI=1S/C22H31NOS/c1-17(21-10-7-15-25-21)23-13-11-20(18-8-5-4-6-9-18)19-12-14-24-22(2,3)16-19/h4-10,15,17,19-20,23H,11-14,16H2,1-3H3
InChIKeyLOSGSTOVRAKYCY-UHFFFAOYSA-N
MW357.56 g/mol
LogP5.78
Rot. Bonds7

About 3-(2,2-dimethyloxan-4-yl)-3-phenyl-N-(1-thiophen-2-ylethyl)propan-1-amine

3-(2,2-dimethyloxan-4-yl)-3-phenyl-N-(1-thiophen-2-ylethyl)propan-1-amine (PubChem CID 2956773) has the molecular formula C22H31NOS and a molecular weight of 357.56 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-3-phenyl-N-(1-thiophen-2-ylethyl)propan-1-amine.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-3-phenyl-N-(1-thiophen-2-ylethyl)propan-1-amine
PubChem CID2956773
Molecular FormulaC22H31NOS
Molecular Weight357.56 g/mol
Exact Mass357.21
IUPAC Name3-(2,2-dimethyloxan-4-yl)-3-phenyl-N-(1-thiophen-2-ylethyl)propan-1-amine
SMILESCC(NCCC(c1ccccc1)C1CCOC(C)(C)C1)c1cccs1
InChIInChI=1S/C22H31NOS/c1-17(21-10-7-15-25-21)23-13-11-20(18-8-5-4-6-9-18)19-12-14-24-22(2,3)16-19/h4-10,15,17,19-20,23H,11-14,16H2,1-3H3
InChIKeyLOSGSTOVRAKYCY-UHFFFAOYSA-N
XLogP5.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.56
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-3-phenyl-N-(1-thiophen-2-ylethyl)propan-1-amine?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-3-phenyl-N-(1-thiophen-2-ylethyl)propan-1-amine (CID 2956773) is 3-(2,2-dimethyloxan-4-yl)-3-phenyl-N-(1-thiophen-2-ylethyl)propan-1-amine.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-3-phenyl-N-(1-thiophen-2-ylethyl)propan-1-amine?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-3-phenyl-N-(1-thiophen-2-ylethyl)propan-1-amine is CC(NCCC(c1ccccc1)C1CCOC(C)(C)C1)c1cccs1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-3-phenyl-N-(1-thiophen-2-ylethyl)propan-1-amine?
The InChIKey is LOSGSTOVRAKYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NOS/c1-17(21-10-7-15-25-21)23-13-11-20(18-8-5-4-6-9-18)19-12-14-24-22(2,3)16-19/h4-10,15,17,19-20,23H,11-14,16H2,1-3H3.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-3-phenyl-N-(1-thiophen-2-ylethyl)propan-1-amine?
3-(2,2-dimethyloxan-4-yl)-3-phenyl-N-(1-thiophen-2-ylethyl)propan-1-amine has a molecular weight of 357.56 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-3-phenyl-N-(1-thiophen-2-ylethyl)propan-1-amine is sourced from PubChem (CID 2956773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).