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

C23H27BrN2O2 — CID 11729939

IUPAC6-[[3-(4-bromophenyl)-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine
SMILESC=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)noc2c1
InChIInChI=1S/C23H27BrN2O2/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKeyVCDXTQIRGMIUCZ-UHFFFAOYSA-N
MW443.39 g/mol
LogP6.31
Rot. Bonds11

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

6-[[3-(4-bromophenyl)-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine (PubChem CID 11729939) has the molecular formula C23H27BrN2O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 6-[[3-(4-bromophenyl)-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine.

Molecular Properties

Compound Name6-[[3-(4-bromophenyl)-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine
PubChem CID11729939
Molecular FormulaC23H27BrN2O2
Molecular Weight443.39 g/mol
Exact Mass442.13
IUPAC Name6-[[3-(4-bromophenyl)-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine
SMILESC=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)noc2c1
InChIInChI=1S/C23H27BrN2O2/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKeyVCDXTQIRGMIUCZ-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-[[3-(4-bromophenyl)-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine?
The IUPAC name of 6-[[3-(4-bromophenyl)-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine (CID 11729939) is 6-[[3-(4-bromophenyl)-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine.
What is the SMILES notation for 6-[[3-(4-bromophenyl)-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine?
The canonical SMILES for 6-[[3-(4-bromophenyl)-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine is C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)noc2c1.
What is the InChIKey of 6-[[3-(4-bromophenyl)-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine?
The InChIKey is VCDXTQIRGMIUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O2/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3.
What are the key properties of 6-[[3-(4-bromophenyl)-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine?
6-[[3-(4-bromophenyl)-1,2-benzoxazol-6-yl]oxy]-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-[[3-(4-bromophenyl)-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine is sourced from PubChem (CID 11729939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).