3-ethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]spiro[3.3]heptan-1-amine

C18H27NOS — CID 65295588

IUPAC3-ethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]spiro[3.3]heptan-1-amine
SMILESCCOC1CC(NC(C)c2ccc(SC)cc2)C12CCC2
InChIInChI=1S/C18H27NOS/c1-4-20-17-12-16(18(17)10-5-11-18)19-13(2)14-6-8-15(21-3)9-7-14/h6-9,13,16-17,19H,4-5,10-12H2,1-3H3
InChIKeyQKORTDXAQDMYLN-UHFFFAOYSA-N
MW305.49 g/mol
LogP4.41
Rot. Bonds6

About 3-ethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]spiro[3.3]heptan-1-amine

3-ethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]spiro[3.3]heptan-1-amine (PubChem CID 65295588) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is 3-ethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]spiro[3.3]heptan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]spiro[3.3]heptan-1-amine
PubChem CID65295588
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC Name3-ethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]spiro[3.3]heptan-1-amine
SMILESCCOC1CC(NC(C)c2ccc(SC)cc2)C12CCC2
InChIInChI=1S/C18H27NOS/c1-4-20-17-12-16(18(17)10-5-11-18)19-13(2)14-6-8-15(21-3)9-7-14/h6-9,13,16-17,19H,4-5,10-12H2,1-3H3
InChIKeyQKORTDXAQDMYLN-UHFFFAOYSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine
CID 81360005
3-ethoxy-N-[(1S)-1-pyridin-4-ylethyl]spiro[3.3]heptan-1-amine
CID 81406128
N-[1-(4-bromophenyl)ethyl]-3-ethoxyspiro[3.4]octan-1-amine
CID 64865209
3-ethoxy-N-[1-(3-fluorophenyl)ethyl]spiro[3.3]heptan-1-amine
CID 65295481
3-ethoxy-N-[1-(5-methylfuran-2-yl)ethyl]spiro[3.3]heptan-1-amine
CID 65295193
N-[1-(3-bromophenyl)ethyl]-3-ethoxyspiro[3.4]octan-1-amine
CID 64865194
N-[(1S)-1-(2-bromophenyl)ethyl]-3-ethoxyspiro[3.3]heptan-1-amine
CID 81383561
3-ethoxy-N-[(1S)-1-thiophen-2-ylethyl]spiro[3.5]nonan-1-amine
CID 81398155
3-ethoxy-2-ethyl-N-[1-(4-fluorophenyl)ethyl]-2-methylcyclobutan-1-amine
CID 65167987
3-ethoxy-N-(1-methoxypropan-2-yl)spiro[3.3]heptan-1-amine
CID 65295225
3-ethoxy-N-(4-methylpentan-2-yl)spiro[3.3]heptan-1-amine
CID 65294896
N-(1-cyclobutylethyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 115723734

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]spiro[3.3]heptan-1-amine?
The IUPAC name of 3-ethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]spiro[3.3]heptan-1-amine (CID 65295588) is 3-ethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]spiro[3.3]heptan-1-amine.
What is the SMILES notation for 3-ethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]spiro[3.3]heptan-1-amine?
The canonical SMILES for 3-ethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]spiro[3.3]heptan-1-amine is CCOC1CC(NC(C)c2ccc(SC)cc2)C12CCC2.
What is the InChIKey of 3-ethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]spiro[3.3]heptan-1-amine?
The InChIKey is QKORTDXAQDMYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-4-20-17-12-16(18(17)10-5-11-18)19-13(2)14-6-8-15(21-3)9-7-14/h6-9,13,16-17,19H,4-5,10-12H2,1-3H3.
What are the key properties of 3-ethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]spiro[3.3]heptan-1-amine?
3-ethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]spiro[3.3]heptan-1-amine has a molecular weight of 305.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[1-(4-methylsulfanylphenyl)ethyl]spiro[3.3]heptan-1-amine is sourced from PubChem (CID 65295588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).