4-[(3-aminoazetidin-1-yl)-phenylmethyl]benzene-1,2,3-triol

C16H18N2O3 — CID 65244616

IUPAC4-[(3-aminoazetidin-1-yl)-phenylmethyl]benzene-1,2,3-triol
SMILESNC1CN(C(c2ccccc2)c2ccc(O)c(O)c2O)C1
InChIInChI=1S/C16H18N2O3/c17-11-8-18(9-11)14(10-4-2-1-3-5-10)12-6-7-13(19)16(21)15(12)20/h1-7,11,14,19-21H,8-9,17H2
InChIKeyLWFUXCJBVOLIEU-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.54
Rot. Bonds3

About 4-[(3-aminoazetidin-1-yl)-phenylmethyl]benzene-1,2,3-triol

4-[(3-aminoazetidin-1-yl)-phenylmethyl]benzene-1,2,3-triol (PubChem CID 65244616) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[(3-aminoazetidin-1-yl)-phenylmethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(3-aminoazetidin-1-yl)-phenylmethyl]benzene-1,2,3-triol
PubChem CID65244616
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-[(3-aminoazetidin-1-yl)-phenylmethyl]benzene-1,2,3-triol
SMILESNC1CN(C(c2ccccc2)c2ccc(O)c(O)c2O)C1
InChIInChI=1S/C16H18N2O3/c17-11-8-18(9-11)14(10-4-2-1-3-5-10)12-6-7-13(19)16(21)15(12)20/h1-7,11,14,19-21H,8-9,17H2
InChIKeyLWFUXCJBVOLIEU-UHFFFAOYSA-N
XLogP1.54
TPSA89.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminoazetidin-1-yl)-phenylmethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(3-aminoazetidin-1-yl)-phenylmethyl]benzene-1,2,3-triol (CID 65244616) is 4-[(3-aminoazetidin-1-yl)-phenylmethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(3-aminoazetidin-1-yl)-phenylmethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(3-aminoazetidin-1-yl)-phenylmethyl]benzene-1,2,3-triol is NC1CN(C(c2ccccc2)c2ccc(O)c(O)c2O)C1.
What is the InChIKey of 4-[(3-aminoazetidin-1-yl)-phenylmethyl]benzene-1,2,3-triol?
The InChIKey is LWFUXCJBVOLIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c17-11-8-18(9-11)14(10-4-2-1-3-5-10)12-6-7-13(19)16(21)15(12)20/h1-7,11,14,19-21H,8-9,17H2.
What are the key properties of 4-[(3-aminoazetidin-1-yl)-phenylmethyl]benzene-1,2,3-triol?
4-[(3-aminoazetidin-1-yl)-phenylmethyl]benzene-1,2,3-triol has a molecular weight of 286.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminoazetidin-1-yl)-phenylmethyl]benzene-1,2,3-triol is sourced from PubChem (CID 65244616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).