2-bromo-6-[2-[2-[1-carbazol-9-ylethyl(methyl)amino]ethyl-methylamino]ethyl]-4-methylphenol

C27H32BrN3O — CID 146438434

IUPAC2-bromo-6-[2-[2-[1-carbazol-9-ylethyl(methyl)amino]ethyl-methylamino]ethyl]-4-methylphenol
SMILESCc1cc(Br)c(O)c(CCN(C)CCN(C)C(C)n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C27H32BrN3O/c1-19-17-21(27(32)24(28)18-19)13-14-29(3)15-16-30(4)20(2)31-25-11-7-5-9-22(25)23-10-6-8-12-26(23)31/h5-12,17-18,20,32H,13-16H2,1-4H3
InChIKeyZPXVNIHNADMASV-UHFFFAOYSA-N
MW494.48 g/mol
LogP6.20
Rot. Bonds8

About 2-bromo-6-[2-[2-[1-carbazol-9-ylethyl(methyl)amino]ethyl-methylamino]ethyl]-4-methylphenol

2-bromo-6-[2-[2-[1-carbazol-9-ylethyl(methyl)amino]ethyl-methylamino]ethyl]-4-methylphenol (PubChem CID 146438434) has the molecular formula C27H32BrN3O and a molecular weight of 494.48 g/mol. Its IUPAC name is 2-bromo-6-[2-[2-[1-carbazol-9-ylethyl(methyl)amino]ethyl-methylamino]ethyl]-4-methylphenol.

Molecular Properties

Compound Name2-bromo-6-[2-[2-[1-carbazol-9-ylethyl(methyl)amino]ethyl-methylamino]ethyl]-4-methylphenol
PubChem CID146438434
Molecular FormulaC27H32BrN3O
Molecular Weight494.48 g/mol
Exact Mass493.17
IUPAC Name2-bromo-6-[2-[2-[1-carbazol-9-ylethyl(methyl)amino]ethyl-methylamino]ethyl]-4-methylphenol
SMILESCc1cc(Br)c(O)c(CCN(C)CCN(C)C(C)n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C27H32BrN3O/c1-19-17-21(27(32)24(28)18-19)13-14-29(3)15-16-30(4)20(2)31-25-11-7-5-9-22(25)23-10-6-8-12-26(23)31/h5-12,17-18,20,32H,13-16H2,1-4H3
InChIKeyZPXVNIHNADMASV-UHFFFAOYSA-N
XLogP6.20
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-[2-[1-carbazol-9-ylethyl(methyl)amino]ethyl-methylamino]ethyl]-4-methylphenol?
The IUPAC name of 2-bromo-6-[2-[2-[1-carbazol-9-ylethyl(methyl)amino]ethyl-methylamino]ethyl]-4-methylphenol (CID 146438434) is 2-bromo-6-[2-[2-[1-carbazol-9-ylethyl(methyl)amino]ethyl-methylamino]ethyl]-4-methylphenol.
What is the SMILES notation for 2-bromo-6-[2-[2-[1-carbazol-9-ylethyl(methyl)amino]ethyl-methylamino]ethyl]-4-methylphenol?
The canonical SMILES for 2-bromo-6-[2-[2-[1-carbazol-9-ylethyl(methyl)amino]ethyl-methylamino]ethyl]-4-methylphenol is Cc1cc(Br)c(O)c(CCN(C)CCN(C)C(C)n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 2-bromo-6-[2-[2-[1-carbazol-9-ylethyl(methyl)amino]ethyl-methylamino]ethyl]-4-methylphenol?
The InChIKey is ZPXVNIHNADMASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O/c1-19-17-21(27(32)24(28)18-19)13-14-29(3)15-16-30(4)20(2)31-25-11-7-5-9-22(25)23-10-6-8-12-26(23)31/h5-12,17-18,20,32H,13-16H2,1-4H3.
What are the key properties of 2-bromo-6-[2-[2-[1-carbazol-9-ylethyl(methyl)amino]ethyl-methylamino]ethyl]-4-methylphenol?
2-bromo-6-[2-[2-[1-carbazol-9-ylethyl(methyl)amino]ethyl-methylamino]ethyl]-4-methylphenol has a molecular weight of 494.48 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2-[2-[1-carbazol-9-ylethyl(methyl)amino]ethyl-methylamino]ethyl]-4-methylphenol is sourced from PubChem (CID 146438434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).