(6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

C19H31NO3 — CID 15228242

IUPAC(6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCCOCCN(CCC)[C@H]1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C19H31NO3/c1-3-5-12-23-13-11-20(10-4-2)16-7-8-17-15(14-16)6-9-18(21)19(17)22/h6,9,16,21-22H,3-5,7-8,10-14H2,1-2H3/t16-/m0/s1
InChIKeyDMBBWBZPACWIAG-INIZCTEOSA-N
MW321.46 g/mol
LogP3.48
Rot. Bonds9

About (6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

(6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (PubChem CID 15228242) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is (6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.

Molecular Properties

Compound Name(6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
PubChem CID15228242
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name(6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCCOCCN(CCC)[C@H]1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C19H31NO3/c1-3-5-12-23-13-11-20(10-4-2)16-7-8-17-15(14-16)6-9-18(21)19(17)22/h6,9,16,21-22H,3-5,7-8,10-14H2,1-2H3/t16-/m0/s1
InChIKeyDMBBWBZPACWIAG-INIZCTEOSA-N
XLogP3.48
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The IUPAC name of (6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (CID 15228242) is (6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.
What is the SMILES notation for (6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The canonical SMILES for (6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is CCCCOCCN(CCC)[C@H]1CCc2c(ccc(O)c2O)C1.
What is the InChIKey of (6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The InChIKey is DMBBWBZPACWIAG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H31NO3/c1-3-5-12-23-13-11-20(10-4-2)16-7-8-17-15(14-16)6-9-18(21)19(17)22/h6,9,16,21-22H,3-5,7-8,10-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
(6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol has a molecular weight of 321.46 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[2-butoxyethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is sourced from PubChem (CID 15228242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).