3-[(3-aminophenyl)methyl]oxan-3-ol

C12H17NO2 — CID 105460368

IUPAC3-[(3-aminophenyl)methyl]oxan-3-ol
SMILESNc1cccc(CC2(O)CCCOC2)c1
InChIInChI=1S/C12H17NO2/c13-11-4-1-3-10(7-11)8-12(14)5-2-6-15-9-12/h1,3-4,7,14H,2,5-6,8-9,13H2
InChIKeyNYUXLDWGQPZMHM-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.35
Rot. Bonds2

About 3-[(3-aminophenyl)methyl]oxan-3-ol

3-[(3-aminophenyl)methyl]oxan-3-ol (PubChem CID 105460368) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methyl]oxan-3-ol.

Molecular Properties

Compound Name3-[(3-aminophenyl)methyl]oxan-3-ol
PubChem CID105460368
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-[(3-aminophenyl)methyl]oxan-3-ol
SMILESNc1cccc(CC2(O)CCCOC2)c1
InChIInChI=1S/C12H17NO2/c13-11-4-1-3-10(7-11)8-12(14)5-2-6-15-9-12/h1,3-4,7,14H,2,5-6,8-9,13H2
InChIKeyNYUXLDWGQPZMHM-UHFFFAOYSA-N
XLogP1.35
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methyl]oxan-3-ol?
The IUPAC name of 3-[(3-aminophenyl)methyl]oxan-3-ol (CID 105460368) is 3-[(3-aminophenyl)methyl]oxan-3-ol.
What is the SMILES notation for 3-[(3-aminophenyl)methyl]oxan-3-ol?
The canonical SMILES for 3-[(3-aminophenyl)methyl]oxan-3-ol is Nc1cccc(CC2(O)CCCOC2)c1.
What is the InChIKey of 3-[(3-aminophenyl)methyl]oxan-3-ol?
The InChIKey is NYUXLDWGQPZMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c13-11-4-1-3-10(7-11)8-12(14)5-2-6-15-9-12/h1,3-4,7,14H,2,5-6,8-9,13H2.
What are the key properties of 3-[(3-aminophenyl)methyl]oxan-3-ol?
3-[(3-aminophenyl)methyl]oxan-3-ol has a molecular weight of 207.27 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methyl]oxan-3-ol is sourced from PubChem (CID 105460368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).