4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol

C15H20N2O2 — CID 115066458

IUPAC4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol
SMILESNCC1CCC2N=C(Cc3ccc(O)cc3)OC2C1
InChIInChI=1S/C15H20N2O2/c16-9-11-3-6-13-14(7-11)19-15(17-13)8-10-1-4-12(18)5-2-10/h1-2,4-5,11,13-14,18H,3,6-9,16H2
InChIKeyXHOQFMUPJOFOGO-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.86
Rot. Bonds3

About 4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol

4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol (PubChem CID 115066458) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol
PubChem CID115066458
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol
SMILESNCC1CCC2N=C(Cc3ccc(O)cc3)OC2C1
InChIInChI=1S/C15H20N2O2/c16-9-11-3-6-13-14(7-11)19-15(17-13)8-10-1-4-12(18)5-2-10/h1-2,4-5,11,13-14,18H,3,6-9,16H2
InChIKeyXHOQFMUPJOFOGO-UHFFFAOYSA-N
XLogP1.86
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol?
The IUPAC name of 4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol (CID 115066458) is 4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol?
The canonical SMILES for 4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol is NCC1CCC2N=C(Cc3ccc(O)cc3)OC2C1.
What is the InChIKey of 4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol?
The InChIKey is XHOQFMUPJOFOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c16-9-11-3-6-13-14(7-11)19-15(17-13)8-10-1-4-12(18)5-2-10/h1-2,4-5,11,13-14,18H,3,6-9,16H2.
What are the key properties of 4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol?
4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol has a molecular weight of 260.34 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(aminomethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl]methyl]phenol is sourced from PubChem (CID 115066458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).