2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol

C12H18N2O5 — CID 89146864

IUPAC2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ccc(NC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C12H18N2O5/c13-6-1-3-7(4-2-6)14-12-11(18)10(17)9(16)8(5-15)19-12/h1-4,8-12,14-18H,5,13H2
InChIKeyDCXQCKBHXKJGKU-UHFFFAOYSA-N
MW270.29 g/mol
LogP-1.52
Rot. Bonds3

About 2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol

2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 89146864) has the molecular formula C12H18N2O5 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID89146864
Molecular FormulaC12H18N2O5
Molecular Weight270.29 g/mol
Exact Mass270.12
IUPAC Name2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ccc(NC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C12H18N2O5/c13-6-1-3-7(4-2-6)14-12-11(18)10(17)9(16)8(5-15)19-12/h1-4,8-12,14-18H,5,13H2
InChIKeyDCXQCKBHXKJGKU-UHFFFAOYSA-N
XLogP-1.52
TPSA128.20 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.29
LogP ≤ 5-1.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]anilino]oxane-3,4,5-triol
CID 124766547
(3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25250791
(2S,3S,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161461
(2R,3R,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161460
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
(2R,3R,4S,5R)-2-(4-bromoanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 674167
4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide
CID 23424116
(2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride
CID 88688420
1-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]ethanone
CID 655527
CID 131884369
CID 131884369

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 89146864) is 2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol is Nc1ccc(NC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of 2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DCXQCKBHXKJGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c13-6-1-3-7(4-2-6)14-12-11(18)10(17)9(16)8(5-15)19-12/h1-4,8-12,14-18H,5,13H2.
What are the key properties of 2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol?
2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 270.29 g/mol, XLogP of -1.52, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 89146864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).