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

C14H26ClNO5 — CID 90474531

IUPAC(1R,2R)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;dihydrate;hydrochloride
SMILESCC(C)N[C@@H]1CCc2c(ccc(O)c2CO)[C@H]1O.Cl.O.O
InChIInChI=1S/C14H21NO3.ClH.2H2O/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;2*1H2/t12-,14-;;;/m1.../s1
InChIKeyRDTXKPJLTJSCSP-DYRISMOESA-N
MW323.82 g/mol
LogP0.00
Rot. Bonds3

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

(1R,2R)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;dihydrate;hydrochloride (PubChem CID 90474531) has the molecular formula C14H26ClNO5 and a molecular weight of 323.82 g/mol. Its IUPAC name is (1R,2R)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;dihydrate;hydrochloride.

Molecular Properties

Compound Name(1R,2R)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;dihydrate;hydrochloride
PubChem CID90474531
Molecular FormulaC14H26ClNO5
Molecular Weight323.82 g/mol
Exact Mass323.15
IUPAC Name(1R,2R)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;dihydrate;hydrochloride
SMILESCC(C)N[C@@H]1CCc2c(ccc(O)c2CO)[C@H]1O.Cl.O.O
InChIInChI=1S/C14H21NO3.ClH.2H2O/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;2*1H2/t12-,14-;;;/m1.../s1
InChIKeyRDTXKPJLTJSCSP-DYRISMOESA-N
XLogP0.00
TPSA135.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-hydroxyethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol
CID 21425559
(6R)-6-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
CID 138714546
(5R,6R)-6-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,3,5-triol
CID 155640920
(6R)-6-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,3,5-triol
CID 138714544
5-(2-hydroxyethyl)-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 13286542
5-chloro-6-methoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 13067565
(1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,7-diol
CID 96583640
2,5-dihydroxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile;hydrochloride
CID 21425575
6-(cyclopropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
CID 13274736
6-(3-cyclohexylpropylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
CID 21451172
(1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6,7-triol;2,2,2-trifluoroacetic acid
CID 138683118
5-[benzyl(methyl)amino]-6-phenylmethoxy-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-1-ol;oxalic acid
CID 21425573

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;dihydrate;hydrochloride?
The IUPAC name of (1R,2R)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;dihydrate;hydrochloride (CID 90474531) is (1R,2R)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;dihydrate;hydrochloride.
What is the SMILES notation for (1R,2R)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;dihydrate;hydrochloride?
The canonical SMILES for (1R,2R)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;dihydrate;hydrochloride is CC(C)N[C@@H]1CCc2c(ccc(O)c2CO)[C@H]1O.Cl.O.O.
What is the InChIKey of (1R,2R)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;dihydrate;hydrochloride?
The InChIKey is RDTXKPJLTJSCSP-DYRISMOESA-N. The full InChI is InChI=1S/C14H21NO3.ClH.2H2O/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;2*1H2/t12-,14-;;;/m1.../s1.
What are the key properties of (1R,2R)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;dihydrate;hydrochloride?
(1R,2R)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;dihydrate;hydrochloride has a molecular weight of 323.82 g/mol, XLogP of 0.00, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol;dihydrate;hydrochloride is sourced from PubChem (CID 90474531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).