2-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine

C17H24N2O2 — CID 79960358

IUPAC2-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine
SMILESCC1CC(OCc2nc3cc(N)ccc3o2)CC(C)(C)C1
InChIInChI=1S/C17H24N2O2/c1-11-6-13(9-17(2,3)8-11)20-10-16-19-14-7-12(18)4-5-15(14)21-16/h4-5,7,11,13H,6,8-10,18H2,1-3H3
InChIKeyVKGRTLMTZFAXAG-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.14
Rot. Bonds3

About 2-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine

2-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine (PubChem CID 79960358) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine
PubChem CID79960358
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine
SMILESCC1CC(OCc2nc3cc(N)ccc3o2)CC(C)(C)C1
InChIInChI=1S/C17H24N2O2/c1-11-6-13(9-17(2,3)8-11)20-10-16-19-14-7-12(18)4-5-15(14)21-16/h4-5,7,11,13H,6,8-10,18H2,1-3H3
InChIKeyVKGRTLMTZFAXAG-UHFFFAOYSA-N
XLogP4.14
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine (CID 79960358) is 2-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine is CC1CC(OCc2nc3cc(N)ccc3o2)CC(C)(C)C1.
What is the InChIKey of 2-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine?
The InChIKey is VKGRTLMTZFAXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11-6-13(9-17(2,3)8-11)20-10-16-19-14-7-12(18)4-5-15(14)21-16/h4-5,7,11,13H,6,8-10,18H2,1-3H3.
What are the key properties of 2-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine?
2-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine has a molecular weight of 288.39 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79960358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).