1-[3-(2-aminoethylsulfanyl)phenyl]-3-ethylheptan-4-ol

C17H29NOS — CID 66743270

IUPAC1-[3-(2-aminoethylsulfanyl)phenyl]-3-ethylheptan-4-ol
SMILESCCCC(O)C(CC)CCc1cccc(SCCN)c1
InChIInChI=1S/C17H29NOS/c1-3-6-17(19)15(4-2)10-9-14-7-5-8-16(13-14)20-12-11-18/h5,7-8,13,15,17,19H,3-4,6,9-12,18H2,1-2H3
InChIKeyCACBKKKADTUWKP-UHFFFAOYSA-N
MW295.49 g/mol
LogP3.86
Rot. Bonds10

About 1-[3-(2-aminoethylsulfanyl)phenyl]-3-ethylheptan-4-ol

1-[3-(2-aminoethylsulfanyl)phenyl]-3-ethylheptan-4-ol (PubChem CID 66743270) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 1-[3-(2-aminoethylsulfanyl)phenyl]-3-ethylheptan-4-ol.

Molecular Properties

Compound Name1-[3-(2-aminoethylsulfanyl)phenyl]-3-ethylheptan-4-ol
PubChem CID66743270
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name1-[3-(2-aminoethylsulfanyl)phenyl]-3-ethylheptan-4-ol
SMILESCCCC(O)C(CC)CCc1cccc(SCCN)c1
InChIInChI=1S/C17H29NOS/c1-3-6-17(19)15(4-2)10-9-14-7-5-8-16(13-14)20-12-11-18/h5,7-8,13,15,17,19H,3-4,6,9-12,18H2,1-2H3
InChIKeyCACBKKKADTUWKP-UHFFFAOYSA-N
XLogP3.86
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethylsulfanyl)phenyl]-3-ethylheptan-4-ol?
The IUPAC name of 1-[3-(2-aminoethylsulfanyl)phenyl]-3-ethylheptan-4-ol (CID 66743270) is 1-[3-(2-aminoethylsulfanyl)phenyl]-3-ethylheptan-4-ol.
What is the SMILES notation for 1-[3-(2-aminoethylsulfanyl)phenyl]-3-ethylheptan-4-ol?
The canonical SMILES for 1-[3-(2-aminoethylsulfanyl)phenyl]-3-ethylheptan-4-ol is CCCC(O)C(CC)CCc1cccc(SCCN)c1.
What is the InChIKey of 1-[3-(2-aminoethylsulfanyl)phenyl]-3-ethylheptan-4-ol?
The InChIKey is CACBKKKADTUWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-3-6-17(19)15(4-2)10-9-14-7-5-8-16(13-14)20-12-11-18/h5,7-8,13,15,17,19H,3-4,6,9-12,18H2,1-2H3.
What are the key properties of 1-[3-(2-aminoethylsulfanyl)phenyl]-3-ethylheptan-4-ol?
1-[3-(2-aminoethylsulfanyl)phenyl]-3-ethylheptan-4-ol has a molecular weight of 295.49 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethylsulfanyl)phenyl]-3-ethylheptan-4-ol is sourced from PubChem (CID 66743270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).