3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-amine;dihydrochloride

C14H21Cl2N3O — CID 22068401

IUPAC3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-amine;dihydrochloride
SMILESCl.Cl.Nc1ccc2c(CCC3CCNCC3)noc2c1
InChIInChI=1S/C14H19N3O.2ClH/c15-11-2-3-12-13(17-18-14(12)9-11)4-1-10-5-7-16-8-6-10;;/h2-3,9-10,16H,1,4-8,15H2;2*1H
InChIKeyFELCIJIHQWRFNR-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.19
Rot. Bonds3

About 3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-amine;dihydrochloride

3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-amine;dihydrochloride (PubChem CID 22068401) has the molecular formula C14H21Cl2N3O and a molecular weight of 318.25 g/mol. Its IUPAC name is 3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-amine;dihydrochloride.

Molecular Properties

Compound Name3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-amine;dihydrochloride
PubChem CID22068401
Molecular FormulaC14H21Cl2N3O
Molecular Weight318.25 g/mol
Exact Mass317.11
IUPAC Name3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-amine;dihydrochloride
SMILESCl.Cl.Nc1ccc2c(CCC3CCNCC3)noc2c1
InChIInChI=1S/C14H19N3O.2ClH/c15-11-2-3-12-13(17-18-14(12)9-11)4-1-10-5-7-16-8-6-10;;/h2-3,9-10,16H,1,4-8,15H2;2*1H
InChIKeyFELCIJIHQWRFNR-UHFFFAOYSA-N
XLogP3.19
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-amine;dihydrochloride?
The IUPAC name of 3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-amine;dihydrochloride (CID 22068401) is 3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-amine;dihydrochloride.
What is the SMILES notation for 3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-amine;dihydrochloride?
The canonical SMILES for 3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-amine;dihydrochloride is Cl.Cl.Nc1ccc2c(CCC3CCNCC3)noc2c1.
What is the InChIKey of 3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-amine;dihydrochloride?
The InChIKey is FELCIJIHQWRFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O.2ClH/c15-11-2-3-12-13(17-18-14(12)9-11)4-1-10-5-7-16-8-6-10;;/h2-3,9-10,16H,1,4-8,15H2;2*1H.
What are the key properties of 3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-amine;dihydrochloride?
3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-amine;dihydrochloride has a molecular weight of 318.25 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-amine;dihydrochloride is sourced from PubChem (CID 22068401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).