4-[(2-adamantylamino)methyl]benzene-1,2-diol

C17H23NO2 — CID 43224561

IUPAC4-[(2-adamantylamino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNC2C3CC4CC(C3)CC2C4)cc1O
InChIInChI=1S/C17H23NO2/c19-15-2-1-10(8-16(15)20)9-18-17-13-4-11-3-12(6-13)7-14(17)5-11/h1-2,8,11-14,17-20H,3-7,9H2
InChIKeyNJWDXVHSJGKZBN-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.01
Rot. Bonds3

About 4-[(2-adamantylamino)methyl]benzene-1,2-diol

4-[(2-adamantylamino)methyl]benzene-1,2-diol (PubChem CID 43224561) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[(2-adamantylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2-adamantylamino)methyl]benzene-1,2-diol
PubChem CID43224561
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name4-[(2-adamantylamino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNC2C3CC4CC(C3)CC2C4)cc1O
InChIInChI=1S/C17H23NO2/c19-15-2-1-10(8-16(15)20)9-18-17-13-4-11-3-12(6-13)7-14(17)5-11/h1-2,8,11-14,17-20H,3-7,9H2
InChIKeyNJWDXVHSJGKZBN-UHFFFAOYSA-N
XLogP3.01
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(2-adamantylamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(2-adamantylamino)methyl]benzene-1,2-diol (CID 43224561) is 4-[(2-adamantylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2-adamantylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(2-adamantylamino)methyl]benzene-1,2-diol is Oc1ccc(CNC2C3CC4CC(C3)CC2C4)cc1O.
What is the InChIKey of 4-[(2-adamantylamino)methyl]benzene-1,2-diol?
The InChIKey is NJWDXVHSJGKZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c19-15-2-1-10(8-16(15)20)9-18-17-13-4-11-3-12(6-13)7-14(17)5-11/h1-2,8,11-14,17-20H,3-7,9H2.
What are the key properties of 4-[(2-adamantylamino)methyl]benzene-1,2-diol?
4-[(2-adamantylamino)methyl]benzene-1,2-diol has a molecular weight of 273.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-adamantylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 43224561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).