2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol

C12H17N2O5- — CID 163137734

IUPAC2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol
SMILESCc1ccc(NC2CC(O)C(CO)O2)cc1N([O-])O
InChIInChI=1S/C12H17N2O5/c1-7-2-3-8(4-9(7)14(17)18)13-12-5-10(16)11(6-15)19-12/h2-4,10-13,15-17H,5-6H2,1H3/q-1
InChIKeyZUGSHKPPWVSPEP-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.57
Rot. Bonds4

About 2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol

2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol (PubChem CID 163137734) has the molecular formula C12H17N2O5- and a molecular weight of 269.28 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol
PubChem CID163137734
Molecular FormulaC12H17N2O5-
Molecular Weight269.28 g/mol
Exact Mass269.11
IUPAC Name2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol
SMILESCc1ccc(NC2CC(O)C(CO)O2)cc1N([O-])O
InChIInChI=1S/C12H17N2O5/c1-7-2-3-8(4-9(7)14(17)18)13-12-5-10(16)11(6-15)19-12/h2-4,10-13,15-17H,5-6H2,1H3/q-1
InChIKeyZUGSHKPPWVSPEP-UHFFFAOYSA-N
XLogP0.57
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5S)-5-[4-[4-[[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]anilino]-2-(hydroxymethyl)oxolan-3-ol
CID 98246477
2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol
CID 163171285
2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol
CID 2848917
(2S,3S,4R,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
CID 7308433
(2S,3S,4S,6S)-6-[4-[[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-2-(hydroxymethyl)oxane-3,4-diol
CID 7308431
(2R,3S,4S,5S)-2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7295984
[2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]phenyl]boronic acid
CID 10729527
(2R,3S,5S)-2-(hydroxymethyl)-5-(2,4,5-trimethylphenyl)oxolan-3-ol
CID 102506290
3-N,3-N,4-trimethyl-1-N-(3-methylcyclobutyl)benzene-1,3-diamine
CID 103562221
N-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]formamide
CID 58621937
1-N-(3-aminocyclohexyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 113297656
trans-(1S,2S)-2-[3-(dimethylamino)-4-methylanilino]cyclohexan-1-ol
CID 102731527

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol?
The IUPAC name of 2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol (CID 163137734) is 2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol.
What is the SMILES notation for 2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol?
The canonical SMILES for 2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol is Cc1ccc(NC2CC(O)C(CO)O2)cc1N([O-])O.
What is the InChIKey of 2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol?
The InChIKey is ZUGSHKPPWVSPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O5/c1-7-2-3-8(4-9(7)14(17)18)13-12-5-10(16)11(6-15)19-12/h2-4,10-13,15-17H,5-6H2,1H3/q-1.
What are the key properties of 2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol?
2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol has a molecular weight of 269.28 g/mol, XLogP of 0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol is sourced from PubChem (CID 163137734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).