2-(butoxymethyl)-1,3-benzoxazol-6-amine

C12H16N2O2 — CID 79999890

IUPAC2-(butoxymethyl)-1,3-benzoxazol-6-amine
SMILESCCCCOCc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H16N2O2/c1-2-3-6-15-8-12-14-10-5-4-9(13)7-11(10)16-12/h4-5,7H,2-3,6,8,13H2,1H3
InChIKeyWPVOERZAJDKMBK-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.73
Rot. Bonds5

About 2-(butoxymethyl)-1,3-benzoxazol-6-amine

2-(butoxymethyl)-1,3-benzoxazol-6-amine (PubChem CID 79999890) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(butoxymethyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(butoxymethyl)-1,3-benzoxazol-6-amine
PubChem CID79999890
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-(butoxymethyl)-1,3-benzoxazol-6-amine
SMILESCCCCOCc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H16N2O2/c1-2-3-6-15-8-12-14-10-5-4-9(13)7-11(10)16-12/h4-5,7H,2-3,6,8,13H2,1H3
InChIKeyWPVOERZAJDKMBK-UHFFFAOYSA-N
XLogP2.73
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(butoxymethyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(butoxymethyl)-1,3-benzoxazol-6-amine (CID 79999890) is 2-(butoxymethyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(butoxymethyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(butoxymethyl)-1,3-benzoxazol-6-amine is CCCCOCc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-(butoxymethyl)-1,3-benzoxazol-6-amine?
The InChIKey is WPVOERZAJDKMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-3-6-15-8-12-14-10-5-4-9(13)7-11(10)16-12/h4-5,7H,2-3,6,8,13H2,1H3.
What are the key properties of 2-(butoxymethyl)-1,3-benzoxazol-6-amine?
2-(butoxymethyl)-1,3-benzoxazol-6-amine has a molecular weight of 220.27 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79999890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).