6-(3-aminopropoxy)-N-propyl-1,3-benzoxazol-2-amine

C13H19N3O2 — CID 166884339

IUPAC6-(3-aminopropoxy)-N-propyl-1,3-benzoxazol-2-amine
SMILESCCCNc1nc2ccc(OCCCN)cc2o1
InChIInChI=1S/C13H19N3O2/c1-2-7-15-13-16-11-5-4-10(9-12(11)18-13)17-8-3-6-14/h4-5,9H,2-3,6-8,14H2,1H3,(H,15,16)
InChIKeyQIAWUTCITQCONV-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.38
Rot. Bonds7

About 6-(3-aminopropoxy)-N-propyl-1,3-benzoxazol-2-amine

6-(3-aminopropoxy)-N-propyl-1,3-benzoxazol-2-amine (PubChem CID 166884339) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-(3-aminopropoxy)-N-propyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-(3-aminopropoxy)-N-propyl-1,3-benzoxazol-2-amine
PubChem CID166884339
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-(3-aminopropoxy)-N-propyl-1,3-benzoxazol-2-amine
SMILESCCCNc1nc2ccc(OCCCN)cc2o1
InChIInChI=1S/C13H19N3O2/c1-2-7-15-13-16-11-5-4-10(9-12(11)18-13)17-8-3-6-14/h4-5,9H,2-3,6-8,14H2,1H3,(H,15,16)
InChIKeyQIAWUTCITQCONV-UHFFFAOYSA-N
XLogP2.38
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropoxy)-N-propyl-1,3-benzoxazol-2-amine?
The IUPAC name of 6-(3-aminopropoxy)-N-propyl-1,3-benzoxazol-2-amine (CID 166884339) is 6-(3-aminopropoxy)-N-propyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-(3-aminopropoxy)-N-propyl-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-(3-aminopropoxy)-N-propyl-1,3-benzoxazol-2-amine is CCCNc1nc2ccc(OCCCN)cc2o1.
What is the InChIKey of 6-(3-aminopropoxy)-N-propyl-1,3-benzoxazol-2-amine?
The InChIKey is QIAWUTCITQCONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-7-15-13-16-11-5-4-10(9-12(11)18-13)17-8-3-6-14/h4-5,9H,2-3,6-8,14H2,1H3,(H,15,16).
What are the key properties of 6-(3-aminopropoxy)-N-propyl-1,3-benzoxazol-2-amine?
6-(3-aminopropoxy)-N-propyl-1,3-benzoxazol-2-amine has a molecular weight of 249.31 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropoxy)-N-propyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 166884339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).