1-amino-4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol

C20H22N2O3 — CID 19384381

IUPAC1-amino-4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol
SMILESNC1(O)CCC(OCc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C20H22N2O3/c21-20(23)11-9-16(10-12-20)24-13-14-5-7-15(8-6-14)19-22-17-3-1-2-4-18(17)25-19/h1-8,16,23H,9-13,21H2
InChIKeyBRGGLDDETCDESU-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.60
Rot. Bonds4

About 1-amino-4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol

1-amino-4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol (PubChem CID 19384381) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-amino-4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol.

Molecular Properties

Compound Name1-amino-4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol
PubChem CID19384381
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-amino-4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol
SMILESNC1(O)CCC(OCc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C20H22N2O3/c21-20(23)11-9-16(10-12-20)24-13-14-5-7-15(8-6-14)19-22-17-3-1-2-4-18(17)25-19/h1-8,16,23H,9-13,21H2
InChIKeyBRGGLDDETCDESU-UHFFFAOYSA-N
XLogP3.60
TPSA81.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol?
The IUPAC name of 1-amino-4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol (CID 19384381) is 1-amino-4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol.
What is the SMILES notation for 1-amino-4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol?
The canonical SMILES for 1-amino-4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol is NC1(O)CCC(OCc2ccc(-c3nc4ccccc4o3)cc2)CC1.
What is the InChIKey of 1-amino-4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol?
The InChIKey is BRGGLDDETCDESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c21-20(23)11-9-16(10-12-20)24-13-14-5-7-15(8-6-14)19-22-17-3-1-2-4-18(17)25-19/h1-8,16,23H,9-13,21H2.
What are the key properties of 1-amino-4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol?
1-amino-4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol has a molecular weight of 338.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol is sourced from PubChem (CID 19384381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).