5-[(1R,2R,3R)-5-anilino-1,3-dihydroxy-2-(2-methylpropyl)pentyl]benzene-1,3-diol

C21H29NO4 — CID 177371495

IUPAC5-[(1R,2R,3R)-5-anilino-1,3-dihydroxy-2-(2-methylpropyl)pentyl]benzene-1,3-diol
SMILESCC(C)C[C@H]([C@H](O)CCNc1ccccc1)[C@@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C21H29NO4/c1-14(2)10-19(21(26)15-11-17(23)13-18(24)12-15)20(25)8-9-22-16-6-4-3-5-7-16/h3-7,11-14,19-26H,8-10H2,1-2H3/t19-,20-,21+/m1/s1
InChIKeyQQLSCRPXUOONIJ-NJYVYQBISA-N
MW359.47 g/mol
LogP3.66
Rot. Bonds9

About 5-[(1R,2R,3R)-5-anilino-1,3-dihydroxy-2-(2-methylpropyl)pentyl]benzene-1,3-diol

5-[(1R,2R,3R)-5-anilino-1,3-dihydroxy-2-(2-methylpropyl)pentyl]benzene-1,3-diol (PubChem CID 177371495) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 5-[(1R,2R,3R)-5-anilino-1,3-dihydroxy-2-(2-methylpropyl)pentyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(1R,2R,3R)-5-anilino-1,3-dihydroxy-2-(2-methylpropyl)pentyl]benzene-1,3-diol
PubChem CID177371495
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name5-[(1R,2R,3R)-5-anilino-1,3-dihydroxy-2-(2-methylpropyl)pentyl]benzene-1,3-diol
SMILESCC(C)C[C@H]([C@H](O)CCNc1ccccc1)[C@@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C21H29NO4/c1-14(2)10-19(21(26)15-11-17(23)13-18(24)12-15)20(25)8-9-22-16-6-4-3-5-7-16/h3-7,11-14,19-26H,8-10H2,1-2H3/t19-,20-,21+/m1/s1
InChIKeyQQLSCRPXUOONIJ-NJYVYQBISA-N
XLogP3.66
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R,3R)-5-anilino-1,3-dihydroxy-2-(2-methylpropyl)pentyl]benzene-1,3-diol?
The IUPAC name of 5-[(1R,2R,3R)-5-anilino-1,3-dihydroxy-2-(2-methylpropyl)pentyl]benzene-1,3-diol (CID 177371495) is 5-[(1R,2R,3R)-5-anilino-1,3-dihydroxy-2-(2-methylpropyl)pentyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(1R,2R,3R)-5-anilino-1,3-dihydroxy-2-(2-methylpropyl)pentyl]benzene-1,3-diol?
The canonical SMILES for 5-[(1R,2R,3R)-5-anilino-1,3-dihydroxy-2-(2-methylpropyl)pentyl]benzene-1,3-diol is CC(C)C[C@H]([C@H](O)CCNc1ccccc1)[C@@H](O)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[(1R,2R,3R)-5-anilino-1,3-dihydroxy-2-(2-methylpropyl)pentyl]benzene-1,3-diol?
The InChIKey is QQLSCRPXUOONIJ-NJYVYQBISA-N. The full InChI is InChI=1S/C21H29NO4/c1-14(2)10-19(21(26)15-11-17(23)13-18(24)12-15)20(25)8-9-22-16-6-4-3-5-7-16/h3-7,11-14,19-26H,8-10H2,1-2H3/t19-,20-,21+/m1/s1.
What are the key properties of 5-[(1R,2R,3R)-5-anilino-1,3-dihydroxy-2-(2-methylpropyl)pentyl]benzene-1,3-diol?
5-[(1R,2R,3R)-5-anilino-1,3-dihydroxy-2-(2-methylpropyl)pentyl]benzene-1,3-diol has a molecular weight of 359.47 g/mol, XLogP of 3.66, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R,3R)-5-anilino-1,3-dihydroxy-2-(2-methylpropyl)pentyl]benzene-1,3-diol is sourced from PubChem (CID 177371495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).