2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-amine

C13H17N3O2 — CID 103530830

IUPAC2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-amine
SMILESCOC1CCN(Cc2nc3ccc(N)cc3o2)C1
InChIInChI=1S/C13H17N3O2/c1-17-10-4-5-16(7-10)8-13-15-11-3-2-9(14)6-12(11)18-13/h2-3,6,10H,4-5,7-8,14H2,1H3
InChIKeyKXHVKCZNLGRTBC-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.63
Rot. Bonds3

About 2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-amine

2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-amine (PubChem CID 103530830) 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-6-amine.

Molecular Properties

Compound Name2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-amine
PubChem CID103530830
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-amine
SMILESCOC1CCN(Cc2nc3ccc(N)cc3o2)C1
InChIInChI=1S/C13H17N3O2/c1-17-10-4-5-16(7-10)8-13-15-11-3-2-9(14)6-12(11)18-13/h2-3,6,10H,4-5,7-8,14H2,1H3
InChIKeyKXHVKCZNLGRTBC-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-6-amine?
The IUPAC name of 2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-amine (CID 103530830) is 2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-amine is COC1CCN(Cc2nc3ccc(N)cc3o2)C1.
What is the InChIKey of 2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-amine?
The InChIKey is KXHVKCZNLGRTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-17-10-4-5-16(7-10)8-13-15-11-3-2-9(14)6-12(11)18-13/h2-3,6,10H,4-5,7-8,14H2,1H3.
What are the key properties of 2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-amine?
2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-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-6-amine is sourced from PubChem (CID 103530830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).