6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methylhexan-1-amine

C20H23BrN2O2 — CID 22446497

IUPAC6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methylhexan-1-amine
SMILESCNCCCCCCOc1ccc(-c2noc3cc(Br)ccc23)cc1
InChIInChI=1S/C20H23BrN2O2/c1-22-12-4-2-3-5-13-24-17-9-6-15(7-10-17)20-18-11-8-16(21)14-19(18)25-23-20/h6-11,14,22H,2-5,12-13H2,1H3
InChIKeyAJXDOWOUZXCNSA-UHFFFAOYSA-N
MW403.32 g/mol
LogP5.42
Rot. Bonds9

About 6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methylhexan-1-amine

6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methylhexan-1-amine (PubChem CID 22446497) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methylhexan-1-amine.

Molecular Properties

Compound Name6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methylhexan-1-amine
PubChem CID22446497
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Name6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methylhexan-1-amine
SMILESCNCCCCCCOc1ccc(-c2noc3cc(Br)ccc23)cc1
InChIInChI=1S/C20H23BrN2O2/c1-22-12-4-2-3-5-13-24-17-9-6-15(7-10-17)20-18-11-8-16(21)14-19(18)25-23-20/h6-11,14,22H,2-5,12-13H2,1H3
InChIKeyAJXDOWOUZXCNSA-UHFFFAOYSA-N
XLogP5.42
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.32
LogP ≤ 55.42
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 6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methylhexan-1-amine?
The IUPAC name of 6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methylhexan-1-amine (CID 22446497) is 6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methylhexan-1-amine.
What is the SMILES notation for 6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methylhexan-1-amine?
The canonical SMILES for 6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methylhexan-1-amine is CNCCCCCCOc1ccc(-c2noc3cc(Br)ccc23)cc1.
What is the InChIKey of 6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methylhexan-1-amine?
The InChIKey is AJXDOWOUZXCNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-22-12-4-2-3-5-13-24-17-9-6-15(7-10-17)20-18-11-8-16(21)14-19(18)25-23-20/h6-11,14,22H,2-5,12-13H2,1H3.
What are the key properties of 6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methylhexan-1-amine?
6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methylhexan-1-amine has a molecular weight of 403.32 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methylhexan-1-amine is sourced from PubChem (CID 22446497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).