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

C13H17N3O2 — CID 79890612

IUPAC4-[(4-amino-1,3-benzoxazol-2-yl)amino]cyclohexan-1-ol
SMILESNc1cccc2oc(NC3CCC(O)CC3)nc12
InChIInChI=1S/C13H17N3O2/c14-10-2-1-3-11-12(10)16-13(18-11)15-8-4-6-9(17)7-5-8/h1-3,8-9,17H,4-7,14H2,(H,15,16)
InChIKeyGCQVLLOPVXTXJX-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.13
Rot. Bonds2

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

4-[(4-amino-1,3-benzoxazol-2-yl)amino]cyclohexan-1-ol (PubChem CID 79890612) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-[(4-amino-1,3-benzoxazol-2-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(4-amino-1,3-benzoxazol-2-yl)amino]cyclohexan-1-ol
PubChem CID79890612
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-[(4-amino-1,3-benzoxazol-2-yl)amino]cyclohexan-1-ol
SMILESNc1cccc2oc(NC3CCC(O)CC3)nc12
InChIInChI=1S/C13H17N3O2/c14-10-2-1-3-11-12(10)16-13(18-11)15-8-4-6-9(17)7-5-8/h1-3,8-9,17H,4-7,14H2,(H,15,16)
InChIKeyGCQVLLOPVXTXJX-UHFFFAOYSA-N
XLogP2.13
TPSA84.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-1,3-benzoxazol-2-yl)amino]cyclohexan-1-ol?
The IUPAC name of 4-[(4-amino-1,3-benzoxazol-2-yl)amino]cyclohexan-1-ol (CID 79890612) is 4-[(4-amino-1,3-benzoxazol-2-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[(4-amino-1,3-benzoxazol-2-yl)amino]cyclohexan-1-ol?
The canonical SMILES for 4-[(4-amino-1,3-benzoxazol-2-yl)amino]cyclohexan-1-ol is Nc1cccc2oc(NC3CCC(O)CC3)nc12.
What is the InChIKey of 4-[(4-amino-1,3-benzoxazol-2-yl)amino]cyclohexan-1-ol?
The InChIKey is GCQVLLOPVXTXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-10-2-1-3-11-12(10)16-13(18-11)15-8-4-6-9(17)7-5-8/h1-3,8-9,17H,4-7,14H2,(H,15,16).
What are the key properties of 4-[(4-amino-1,3-benzoxazol-2-yl)amino]cyclohexan-1-ol?
4-[(4-amino-1,3-benzoxazol-2-yl)amino]cyclohexan-1-ol has a molecular weight of 247.30 g/mol, XLogP of 2.13, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-1,3-benzoxazol-2-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 79890612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).