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

C23H27BrN2O2 — CID 67684705

IUPAC6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylhexan-1-amine
SMILESC=CCN(C)CCCCCCOc1ccc(-c2noc3cc(Br)ccc23)cc1
InChIInChI=1S/C23H27BrN2O2/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKeyCSXBPOQQDLKBFX-UHFFFAOYSA-N
MW443.39 g/mol
LogP6.31
Rot. Bonds11

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

6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylhexan-1-amine (PubChem CID 67684705) has the molecular formula C23H27BrN2O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylhexan-1-amine.

Molecular Properties

Compound Name6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylhexan-1-amine
PubChem CID67684705
Molecular FormulaC23H27BrN2O2
Molecular Weight443.39 g/mol
Exact Mass442.13
IUPAC Name6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylhexan-1-amine
SMILESC=CCN(C)CCCCCCOc1ccc(-c2noc3cc(Br)ccc23)cc1
InChIInChI=1S/C23H27BrN2O2/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKeyCSXBPOQQDLKBFX-UHFFFAOYSA-N
XLogP6.31
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methyl-N-prop-2-enylhexan-1-amine?
The IUPAC name of 6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylhexan-1-amine (CID 67684705) is 6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylhexan-1-amine.
What is the SMILES notation for 6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylhexan-1-amine?
The canonical SMILES for 6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylhexan-1-amine is C=CCN(C)CCCCCCOc1ccc(-c2noc3cc(Br)ccc23)cc1.
What is the InChIKey of 6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylhexan-1-amine?
The InChIKey is CSXBPOQQDLKBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O2/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3.
What are the key properties of 6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylhexan-1-amine?
6-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylhexan-1-amine has a molecular weight of 443.39 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 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-methyl-N-prop-2-enylhexan-1-amine is sourced from PubChem (CID 67684705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).