(1S,2S)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;hydrochloride

C14H22ClNO3 — CID 18632294

IUPAC(1S,2S)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;hydrochloride
SMILESCC(C)N[C@H]1CCc2c(ccc(O)c2CO)[C@@H]1O.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-8(2)15-12-5-3-9-10(14(12)18)4-6-13(17)11(9)7-16;/h4,6,8,12,14-18H,3,5,7H2,1-2H3;1H/t12-,14-;/m0./s1
InChIKeyGUXIVSFTPDBQRU-KYSPHBLOSA-N
MW287.79 g/mol
LogP1.65
Rot. Bonds3

About (1S,2S)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;hydrochloride

(1S,2S)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;hydrochloride (PubChem CID 18632294) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is (1S,2S)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;hydrochloride.

Molecular Properties

Compound Name(1S,2S)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;hydrochloride
PubChem CID18632294
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Name(1S,2S)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;hydrochloride
SMILESCC(C)N[C@H]1CCc2c(ccc(O)c2CO)[C@@H]1O.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-8(2)15-12-5-3-9-10(14(12)18)4-6-13(17)11(9)7-16;/h4,6,8,12,14-18H,3,5,7H2,1-2H3;1H/t12-,14-;/m0./s1
InChIKeyGUXIVSFTPDBQRU-KYSPHBLOSA-N
XLogP1.65
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;hydrochloride?
The IUPAC name of (1S,2S)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;hydrochloride (CID 18632294) is (1S,2S)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;hydrochloride.
What is the SMILES notation for (1S,2S)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;hydrochloride?
The canonical SMILES for (1S,2S)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;hydrochloride is CC(C)N[C@H]1CCc2c(ccc(O)c2CO)[C@@H]1O.Cl.
What is the InChIKey of (1S,2S)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;hydrochloride?
The InChIKey is GUXIVSFTPDBQRU-KYSPHBLOSA-N. The full InChI is InChI=1S/C14H21NO3.ClH/c1-8(2)15-12-5-3-9-10(14(12)18)4-6-13(17)11(9)7-16;/h4,6,8,12,14-18H,3,5,7H2,1-2H3;1H/t12-,14-;/m0./s1.
What are the key properties of (1S,2S)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;hydrochloride?
(1S,2S)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;hydrochloride has a molecular weight of 287.79 g/mol, XLogP of 1.65, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;hydrochloride is sourced from PubChem (CID 18632294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).