(3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol

C13H21NO3 — CID 160990243

IUPAC(3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol
SMILESCC[C@H](O)[C@H](CCO)C(O)Nc1ccccc1
InChIInChI=1S/C13H21NO3/c1-2-12(16)11(8-9-15)13(17)14-10-6-4-3-5-7-10/h3-7,11-17H,2,8-9H2,1H3/t11-,12-,13?/m0/s1
InChIKeyLNKSQMRSUDNCKO-VYAYZGMFSA-N
MW239.31 g/mol
LogP1.19
Rot. Bonds7

About (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol

(3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol (PubChem CID 160990243) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol.

Molecular Properties

Compound Name(3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol
PubChem CID160990243
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol
SMILESCC[C@H](O)[C@H](CCO)C(O)Nc1ccccc1
InChIInChI=1S/C13H21NO3/c1-2-12(16)11(8-9-15)13(17)14-10-6-4-3-5-7-10/h3-7,11-17H,2,8-9H2,1H3/t11-,12-,13?/m0/s1
InChIKeyLNKSQMRSUDNCKO-VYAYZGMFSA-N
XLogP1.19
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol?
The IUPAC name of (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol (CID 160990243) is (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol.
What is the SMILES notation for (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol?
The canonical SMILES for (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol is CC[C@H](O)[C@H](CCO)C(O)Nc1ccccc1.
What is the InChIKey of (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol?
The InChIKey is LNKSQMRSUDNCKO-VYAYZGMFSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-12(16)11(8-9-15)13(17)14-10-6-4-3-5-7-10/h3-7,11-17H,2,8-9H2,1H3/t11-,12-,13?/m0/s1.
What are the key properties of (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol?
(3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol has a molecular weight of 239.31 g/mol, XLogP of 1.19, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[anilino(hydroxy)methyl]hexane-1,4-diol is sourced from PubChem (CID 160990243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).