3-(ethylamino)-2-methyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-ol

C17H29NOS — CID 20573819

IUPAC3-(ethylamino)-2-methyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-ol
SMILESCCNCC(C)C(O)c1ccc(SCCC(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-5-18-12-14(4)17(19)15-6-8-16(9-7-15)20-11-10-13(2)3/h6-9,13-14,17-19H,5,10-12H2,1-4H3
InChIKeyVRVHZVVJNXOZME-UHFFFAOYSA-N
MW295.49 g/mol
LogP4.10
Rot. Bonds9

About 3-(ethylamino)-2-methyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-ol

3-(ethylamino)-2-methyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-ol (PubChem CID 20573819) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 3-(ethylamino)-2-methyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-(ethylamino)-2-methyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-ol
PubChem CID20573819
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name3-(ethylamino)-2-methyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-ol
SMILESCCNCC(C)C(O)c1ccc(SCCC(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-5-18-12-14(4)17(19)15-6-8-16(9-7-15)20-11-10-13(2)3/h6-9,13-14,17-19H,5,10-12H2,1-4H3
InChIKeyVRVHZVVJNXOZME-UHFFFAOYSA-N
XLogP4.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-2-methyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-ol?
The IUPAC name of 3-(ethylamino)-2-methyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-ol (CID 20573819) is 3-(ethylamino)-2-methyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-ol.
What is the SMILES notation for 3-(ethylamino)-2-methyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-ol?
The canonical SMILES for 3-(ethylamino)-2-methyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-ol is CCNCC(C)C(O)c1ccc(SCCC(C)C)cc1.
What is the InChIKey of 3-(ethylamino)-2-methyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-ol?
The InChIKey is VRVHZVVJNXOZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-5-18-12-14(4)17(19)15-6-8-16(9-7-15)20-11-10-13(2)3/h6-9,13-14,17-19H,5,10-12H2,1-4H3.
What are the key properties of 3-(ethylamino)-2-methyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-ol?
3-(ethylamino)-2-methyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-ol has a molecular weight of 295.49 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-2-methyl-1-[4-(3-methylbutylsulfanyl)phenyl]propan-1-ol is sourced from PubChem (CID 20573819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).