CID 66813969

C21H29BrNO2Si — CID 66813969

IUPAC—
SMILESCC(N)c1ccc(Oc2cccc(C(O[Si](C)C)C(C)(C)C)c2)c(Br)c1
InChIInChI=1S/C21H29BrNO2Si/c1-14(23)15-10-11-19(18(22)13-15)24-17-9-7-8-16(12-17)20(21(2,3)4)25-26(5)6/h7-14,20H,23H2,1-6H3
InChIKeyCVNLGAPDRROFEN-UHFFFAOYSA-N
MW435.46 g/mol
LogP6.62
Rot. Bonds6

About CID 66813969

CID 66813969 (PubChem CID 66813969) has the molecular formula C21H29BrNO2Si and a molecular weight of 435.46 g/mol.

Molecular Properties

Compound NameCID 66813969
PubChem CID66813969
Molecular FormulaC21H29BrNO2Si
Molecular Weight435.46 g/mol
Exact Mass434.12
IUPAC Name—
SMILESCC(N)c1ccc(Oc2cccc(C(O[Si](C)C)C(C)(C)C)c2)c(Br)c1
InChIInChI=1S/C21H29BrNO2Si/c1-14(23)15-10-11-19(18(22)13-15)24-17-9-7-8-16(12-17)20(21(2,3)4)25-26(5)6/h7-14,20H,23H2,1-6H3
InChIKeyCVNLGAPDRROFEN-UHFFFAOYSA-N
XLogP6.62
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.46
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanamine
CID 62911214
(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine
CID 55185347
(1R)-1-[3-bromo-4-(3,5-dichlorophenoxy)phenyl]ethanamine
CID 78944452
1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine
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(1S)-1-[3-bromo-4-(2-bromo-4-methoxyphenoxy)phenyl]ethanamine
CID 104707913
(1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine
CID 78937841
[4-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]phenyl]methanol
CID 78938273
(1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine
CID 78937691
(1R)-1-[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 104893574
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
1-[3-bromo-4-(2-propan-2-ylphenoxy)phenyl]ethanamine
CID 63533635

Frequently Asked Questions

What is the IUPAC name of CID 66813969?
The IUPAC name of CID 66813969 (CID 66813969) is not available.
What is the SMILES notation for CID 66813969?
The canonical SMILES for CID 66813969 is CC(N)c1ccc(Oc2cccc(C(O[Si](C)C)C(C)(C)C)c2)c(Br)c1.
What is the InChIKey of CID 66813969?
The InChIKey is CVNLGAPDRROFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrNO2Si/c1-14(23)15-10-11-19(18(22)13-15)24-17-9-7-8-16(12-17)20(21(2,3)4)25-26(5)6/h7-14,20H,23H2,1-6H3.
What are the key properties of CID 66813969?
CID 66813969 has a molecular weight of 435.46 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66813969 is sourced from PubChem (CID 66813969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).