5-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine

C21H30BrN3O3Si — CID 140746933

IUPAC5-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine
SMILESCC(C)(C)[Si](C)(C)OC1CCC(Nc2c([N+](=O)[O-])cnc3cccc(Br)c23)CC1
InChIInChI=1S/C21H30BrN3O3Si/c1-21(2,3)29(4,5)28-15-11-9-14(10-12-15)24-20-18(25(26)27)13-23-17-8-6-7-16(22)19(17)20/h6-8,13-15H,9-12H2,1-5H3,(H,23,24)
InChIKeyZXPVHMDIAKJTMZ-UHFFFAOYSA-N
MW480.48 g/mol
LogP6.65
Rot. Bonds5

About 5-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine

5-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine (PubChem CID 140746933) has the molecular formula C21H30BrN3O3Si and a molecular weight of 480.48 g/mol. Its IUPAC name is 5-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name5-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine
PubChem CID140746933
Molecular FormulaC21H30BrN3O3Si
Molecular Weight480.48 g/mol
Exact Mass479.12
IUPAC Name5-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine
SMILESCC(C)(C)[Si](C)(C)OC1CCC(Nc2c([N+](=O)[O-])cnc3cccc(Br)c23)CC1
InChIInChI=1S/C21H30BrN3O3Si/c1-21(2,3)29(4,5)28-15-11-9-14(10-12-15)24-20-18(25(26)27)13-23-17-8-6-7-16(22)19(17)20/h6-8,13-15H,9-12H2,1-5H3,(H,23,24)
InChIKeyZXPVHMDIAKJTMZ-UHFFFAOYSA-N
XLogP6.65
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-nitro-N-(3-propan-2-yloxypropyl)quinolin-4-amine
CID 45876145
[4-(Tert-butyldimethylsilanyloxy)butyl](3-nitro-quinolin-4-yl)amine
CID 12106182
N-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-nitroquinolin-4-amine
CID 20609947
5-bromo-N-(2-methylpropyl)-3-nitroquinolin-4-amine
CID 21984250
(7-Bromo-3-nitroquinolin-4-yl)(tetrahydropyran-4-ylmethyl)amine
CID 21984259
5-(7-Bromo-3-nitroquinolin-4-ylamino)pentan-1-ol
CID 21984273
(7-Bromo-3-nitroquinolin-4-yl)isobutylamine
CID 21984282
(7-Bromo-3-nitroquinolin-4-yl)-(3-methoxypropyl)amine
CID 21984327
4-(7-Bromo-3-nitroquinolin-4-ylamino)butan-1-ol
CID 21984370
4-[(6-Bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol
CID 45876142
(7-Bromo-3-nitroquinolin-4-yl)(4,4-dimethoxybutyl)amine
CID 57455396
N-[3-(1-{[tert-butyl(dimethyl)silyl]oxy}cyclohexyl)propyl]-3-nitroquinolin-4-amine
CID 57515401

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine?
The IUPAC name of 5-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine (CID 140746933) is 5-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 5-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine?
The canonical SMILES for 5-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine is CC(C)(C)[Si](C)(C)OC1CCC(Nc2c([N+](=O)[O-])cnc3cccc(Br)c23)CC1.
What is the InChIKey of 5-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine?
The InChIKey is ZXPVHMDIAKJTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O3Si/c1-21(2,3)29(4,5)28-15-11-9-14(10-12-15)24-20-18(25(26)27)13-23-17-8-6-7-16(22)19(17)20/h6-8,13-15H,9-12H2,1-5H3,(H,23,24).
What are the key properties of 5-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine?
5-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine has a molecular weight of 480.48 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 140746933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).