2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-4-amine

C13H17N3O2 — CID 103530943

IUPAC2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-4-amine
SMILESCOC1CCN(Cc2nc3c(N)cccc3o2)C1
InChIInChI=1S/C13H17N3O2/c1-17-9-5-6-16(7-9)8-12-15-13-10(14)3-2-4-11(13)18-12/h2-4,9H,5-8,14H2,1H3
InChIKeyXXDUFKUFFIBIEF-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.63
Rot. Bonds3

About 2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-4-amine

2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-4-amine (PubChem CID 103530943) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-4-amine
PubChem CID103530943
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-4-amine
SMILESCOC1CCN(Cc2nc3c(N)cccc3o2)C1
InChIInChI=1S/C13H17N3O2/c1-17-9-5-6-16(7-9)8-12-15-13-10(14)3-2-4-11(13)18-12/h2-4,9H,5-8,14H2,1H3
InChIKeyXXDUFKUFFIBIEF-UHFFFAOYSA-N
XLogP1.63
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
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 2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-4-amine (CID 103530943) is 2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-4-amine is COC1CCN(Cc2nc3c(N)cccc3o2)C1.
What is the InChIKey of 2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-4-amine?
The InChIKey is XXDUFKUFFIBIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-17-9-5-6-16(7-9)8-12-15-13-10(14)3-2-4-11(13)18-12/h2-4,9H,5-8,14H2,1H3.
What are the key properties of 2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-4-amine?
2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-4-amine has a molecular weight of 247.30 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 103530943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).