N-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride

C23H22ClFN2O2 — CID 69417293

IUPACN-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride
SMILESCl.Fc1ccc2c(-c3ccc(OCCCNCc4ccccc4)cc3)noc2c1
InChIInChI=1S/C23H21FN2O2.ClH/c24-19-9-12-21-22(15-19)28-26-23(21)18-7-10-20(11-8-18)27-14-4-13-25-16-17-5-2-1-3-6-17;/h1-3,5-12,15,25H,4,13-14,16H2;1H
InChIKeyAOJNJFRIQKGUEU-UHFFFAOYSA-N
MW412.89 g/mol
LogP5.61
Rot. Bonds8

About N-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride

N-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride (PubChem CID 69417293) has the molecular formula C23H22ClFN2O2 and a molecular weight of 412.89 g/mol. Its IUPAC name is N-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride
PubChem CID69417293
Molecular FormulaC23H22ClFN2O2
Molecular Weight412.89 g/mol
Exact Mass412.14
IUPAC NameN-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride
SMILESCl.Fc1ccc2c(-c3ccc(OCCCNCc4ccccc4)cc3)noc2c1
InChIInChI=1S/C23H21FN2O2.ClH/c24-19-9-12-21-22(15-19)28-26-23(21)18-7-10-20(11-8-18)27-14-4-13-25-16-17-5-2-1-3-6-17;/h1-3,5-12,15,25H,4,13-14,16H2;1H
InChIKeyAOJNJFRIQKGUEU-UHFFFAOYSA-N
XLogP5.61
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.89
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride?
The IUPAC name of N-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride (CID 69417293) is N-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride.
What is the SMILES notation for N-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride?
The canonical SMILES for N-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride is Cl.Fc1ccc2c(-c3ccc(OCCCNCc4ccccc4)cc3)noc2c1.
What is the InChIKey of N-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride?
The InChIKey is AOJNJFRIQKGUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2.ClH/c24-19-9-12-21-22(15-19)28-26-23(21)18-7-10-20(11-8-18)27-14-4-13-25-16-17-5-2-1-3-6-17;/h1-3,5-12,15,25H,4,13-14,16H2;1H.
What are the key properties of N-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride?
N-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride has a molecular weight of 412.89 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 69417293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).