3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine

C16H25NOS — CID 103700293

IUPAC3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine
SMILESCCOC1CC(NCc2ccc(CC)s2)C12CCC2
InChIInChI=1S/C16H25NOS/c1-3-12-6-7-13(19-12)11-17-14-10-15(18-4-2)16(14)8-5-9-16/h6-7,14-15,17H,3-5,8-11H2,1-2H3
InChIKeyISIMTPQXXUSCHJ-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.75
Rot. Bonds6

About 3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine

3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine (PubChem CID 103700293) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine
PubChem CID103700293
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine
SMILESCCOC1CC(NCc2ccc(CC)s2)C12CCC2
InChIInChI=1S/C16H25NOS/c1-3-12-6-7-13(19-12)11-17-14-10-15(18-4-2)16(14)8-5-9-16/h6-7,14-15,17H,3-5,8-11H2,1-2H3
InChIKeyISIMTPQXXUSCHJ-UHFFFAOYSA-N
XLogP3.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine?
The IUPAC name of 3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine (CID 103700293) is 3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine.
What is the SMILES notation for 3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine?
The canonical SMILES for 3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine is CCOC1CC(NCc2ccc(CC)s2)C12CCC2.
What is the InChIKey of 3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine?
The InChIKey is ISIMTPQXXUSCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-3-12-6-7-13(19-12)11-17-14-10-15(18-4-2)16(14)8-5-9-16/h6-7,14-15,17H,3-5,8-11H2,1-2H3.
What are the key properties of 3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine?
3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine has a molecular weight of 279.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine is sourced from PubChem (CID 103700293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).