6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

C14H19NO4 — CID 13075986

IUPAC6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESOCC1=CC(NCc2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C14H19NO4/c16-8-10-6-11(13(18)14(19)12(10)17)15-7-9-4-2-1-3-5-9/h1-6,11-19H,7-8H2
InChIKeyZCFUTBFXJWIVST-UHFFFAOYSA-N
MW265.31 g/mol
LogP-0.84
Rot. Bonds4

About 6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 13075986) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID13075986
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESOCC1=CC(NCc2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C14H19NO4/c16-8-10-6-11(13(18)14(19)12(10)17)15-7-9-4-2-1-3-5-9/h1-6,11-19H,7-8H2
InChIKeyZCFUTBFXJWIVST-UHFFFAOYSA-N
XLogP-0.84
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 5-0.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[(3,4-dihydroxyphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 13364640
4-(hydroxymethyl)-6-[(2-hydroxy-2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol
CID 13076028
(1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 154572784
6-phenyl-N-[(1S,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]hexanamide
CID 58960805
(1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol
CID 122401009
(1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 58618670
(2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol
CID 13076039
(1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
CID 76900348
N-benzylbicyclo[4.1.0]hepta-1,3,5-trien-7-amine
CID 68819866
(3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 143936283
(1S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 58960835
2-(benzylamino)cyclopentane-1,3-diol
CID 57123230

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of 6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 13075986) is 6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for 6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for 6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is OCC1=CC(NCc2ccccc2)C(O)C(O)C1O.
What is the InChIKey of 6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is ZCFUTBFXJWIVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c16-8-10-6-11(13(18)14(19)12(10)17)15-7-9-4-2-1-3-5-9/h1-6,11-19H,7-8H2.
What are the key properties of 6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 265.31 g/mol, XLogP of -0.84, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 13075986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).