2-[(3-methoxy-3-methylbutoxy)methyl]-1,3-benzoxazol-5-amine

C14H20N2O3 — CID 106665121

IUPAC2-[(3-methoxy-3-methylbutoxy)methyl]-1,3-benzoxazol-5-amine
SMILESCOC(C)(C)CCOCc1nc2cc(N)ccc2o1
InChIInChI=1S/C14H20N2O3/c1-14(2,17-3)6-7-18-9-13-16-11-8-10(15)4-5-12(11)19-13/h4-5,8H,6-7,9,15H2,1-3H3
InChIKeyHHUIVRMUAZFNJV-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.74
Rot. Bonds6

About 2-[(3-methoxy-3-methylbutoxy)methyl]-1,3-benzoxazol-5-amine

2-[(3-methoxy-3-methylbutoxy)methyl]-1,3-benzoxazol-5-amine (PubChem CID 106665121) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[(3-methoxy-3-methylbutoxy)methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(3-methoxy-3-methylbutoxy)methyl]-1,3-benzoxazol-5-amine
PubChem CID106665121
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[(3-methoxy-3-methylbutoxy)methyl]-1,3-benzoxazol-5-amine
SMILESCOC(C)(C)CCOCc1nc2cc(N)ccc2o1
InChIInChI=1S/C14H20N2O3/c1-14(2,17-3)6-7-18-9-13-16-11-8-10(15)4-5-12(11)19-13/h4-5,8H,6-7,9,15H2,1-3H3
InChIKeyHHUIVRMUAZFNJV-UHFFFAOYSA-N
XLogP2.74
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-3-methylbutoxy)methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(3-methoxy-3-methylbutoxy)methyl]-1,3-benzoxazol-5-amine (CID 106665121) is 2-[(3-methoxy-3-methylbutoxy)methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(3-methoxy-3-methylbutoxy)methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(3-methoxy-3-methylbutoxy)methyl]-1,3-benzoxazol-5-amine is COC(C)(C)CCOCc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[(3-methoxy-3-methylbutoxy)methyl]-1,3-benzoxazol-5-amine?
The InChIKey is HHUIVRMUAZFNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,17-3)6-7-18-9-13-16-11-8-10(15)4-5-12(11)19-13/h4-5,8H,6-7,9,15H2,1-3H3.
What are the key properties of 2-[(3-methoxy-3-methylbutoxy)methyl]-1,3-benzoxazol-5-amine?
2-[(3-methoxy-3-methylbutoxy)methyl]-1,3-benzoxazol-5-amine has a molecular weight of 264.32 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-3-methylbutoxy)methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 106665121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).