6-bromo-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]quinoline-3,4-diamine

C21H32BrN3OSi — CID 140746938

IUPAC6-bromo-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]quinoline-3,4-diamine
SMILESCC(C)(C)[Si](C)(C)OC1CCC(Nc2c(N)cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C21H32BrN3OSi/c1-21(2,3)27(4,5)26-16-9-7-15(8-10-16)25-20-17-12-14(22)6-11-19(17)24-13-18(20)23/h6,11-13,15-16H,7-10,23H2,1-5H3,(H,24,25)
InChIKeyBAIWOUKBOQCMJQ-UHFFFAOYSA-N
MW450.50 g/mol
LogP6.32
Rot. Bonds4

About 6-bromo-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]quinoline-3,4-diamine

6-bromo-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]quinoline-3,4-diamine (PubChem CID 140746938) has the molecular formula C21H32BrN3OSi and a molecular weight of 450.50 g/mol. Its IUPAC name is 6-bromo-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]quinoline-3,4-diamine.

Molecular Properties

Compound Name6-bromo-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]quinoline-3,4-diamine
PubChem CID140746938
Molecular FormulaC21H32BrN3OSi
Molecular Weight450.50 g/mol
Exact Mass449.15
IUPAC Name6-bromo-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]quinoline-3,4-diamine
SMILESCC(C)(C)[Si](C)(C)OC1CCC(Nc2c(N)cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C21H32BrN3OSi/c1-21(2,3)27(4,5)26-16-9-7-15(8-10-16)25-20-17-12-14(22)6-11-19(17)24-13-18(20)23/h6,11-13,15-16H,7-10,23H2,1-5H3,(H,24,25)
InChIKeyBAIWOUKBOQCMJQ-UHFFFAOYSA-N
XLogP6.32
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]quinoline-3,4-diamine?
The IUPAC name of 6-bromo-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]quinoline-3,4-diamine (CID 140746938) is 6-bromo-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]quinoline-3,4-diamine.
What is the SMILES notation for 6-bromo-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]quinoline-3,4-diamine?
The canonical SMILES for 6-bromo-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]quinoline-3,4-diamine is CC(C)(C)[Si](C)(C)OC1CCC(Nc2c(N)cnc3ccc(Br)cc23)CC1.
What is the InChIKey of 6-bromo-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]quinoline-3,4-diamine?
The InChIKey is BAIWOUKBOQCMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrN3OSi/c1-21(2,3)27(4,5)26-16-9-7-15(8-10-16)25-20-17-12-14(22)6-11-19(17)24-13-18(20)23/h6,11-13,15-16H,7-10,23H2,1-5H3,(H,24,25).
What are the key properties of 6-bromo-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]quinoline-3,4-diamine?
6-bromo-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]quinoline-3,4-diamine has a molecular weight of 450.50 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]quinoline-3,4-diamine is sourced from PubChem (CID 140746938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).