N-[1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-[tert-butyl(dimethyl)silyl]oxybutyl]benzo[f][1,3]benzodioxol-5-amine

C35H42BrNO5Si — CID 68976744

IUPACN-[1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-[tert-butyl(dimethyl)silyl]oxybutyl]benzo[f][1,3]benzodioxol-5-amine
SMILESCOc1cc(C(CCCO[Si](C)(C)C(C)(C)C)Nc2cccc3cc4c(cc23)OCO4)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C35H42BrNO5Si/c1-35(2,3)43(5,6)42-17-11-16-30(37-29-15-10-14-25-18-32-33(19-26(25)29)41-23-40-32)27-20-31(38-4)34(21-28(27)36)39-22-24-12-8-7-9-13-24/h7-10,12-15,18-21,30,37H,11,16-17,22-23H2,1-6H3
InChIKeyONWUMUFGSUFHCG-UHFFFAOYSA-N
MW664.71 g/mol
LogP9.87
Rot. Bonds12

About N-[1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-[tert-butyl(dimethyl)silyl]oxybutyl]benzo[f][1,3]benzodioxol-5-amine

N-[1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-[tert-butyl(dimethyl)silyl]oxybutyl]benzo[f][1,3]benzodioxol-5-amine (PubChem CID 68976744) has the molecular formula C35H42BrNO5Si and a molecular weight of 664.71 g/mol. Its IUPAC name is N-[1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-[tert-butyl(dimethyl)silyl]oxybutyl]benzo[f][1,3]benzodioxol-5-amine.

Molecular Properties

Compound NameN-[1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-[tert-butyl(dimethyl)silyl]oxybutyl]benzo[f][1,3]benzodioxol-5-amine
PubChem CID68976744
Molecular FormulaC35H42BrNO5Si
Molecular Weight664.71 g/mol
Exact Mass663.20
IUPAC NameN-[1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-[tert-butyl(dimethyl)silyl]oxybutyl]benzo[f][1,3]benzodioxol-5-amine
SMILESCOc1cc(C(CCCO[Si](C)(C)C(C)(C)C)Nc2cccc3cc4c(cc23)OCO4)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C35H42BrNO5Si/c1-35(2,3)43(5,6)42-17-11-16-30(37-29-15-10-14-25-18-32-33(19-26(25)29)41-23-40-32)27-20-31(38-4)34(21-28(27)36)39-22-24-12-8-7-9-13-24/h7-10,12-15,18-21,30,37H,11,16-17,22-23H2,1-6H3
InChIKeyONWUMUFGSUFHCG-UHFFFAOYSA-N
XLogP9.87
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.71
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane
CID 15518231
(5-bromo-4-methoxy-2-phenylmethoxyphenoxy)-tert-butyl-dimethylsilane
CID 59089862
1-[1-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]propyl]-1-tert-butylhydrazine
CID 142409271
(4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one
CID 10917891
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66541854
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]naphthalen-1-amine
CID 66543090
1-bromo-2-(bromomethyl)-4-methoxy-5-phenylmethoxybenzene
CID 12062736
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine
CID 66544872
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66539811
N-(1,3-benzodioxol-4-yl)-3-methoxy-4-phenylmethoxybenzamide
CID 75453681
methyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate
CID 11387538
tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxyphenyl]methoxy]-dimethylsilane
CID 57099550

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-[tert-butyl(dimethyl)silyl]oxybutyl]benzo[f][1,3]benzodioxol-5-amine?
The IUPAC name of N-[1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-[tert-butyl(dimethyl)silyl]oxybutyl]benzo[f][1,3]benzodioxol-5-amine (CID 68976744) is N-[1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-[tert-butyl(dimethyl)silyl]oxybutyl]benzo[f][1,3]benzodioxol-5-amine.
What is the SMILES notation for N-[1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-[tert-butyl(dimethyl)silyl]oxybutyl]benzo[f][1,3]benzodioxol-5-amine?
The canonical SMILES for N-[1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-[tert-butyl(dimethyl)silyl]oxybutyl]benzo[f][1,3]benzodioxol-5-amine is COc1cc(C(CCCO[Si](C)(C)C(C)(C)C)Nc2cccc3cc4c(cc23)OCO4)c(Br)cc1OCc1ccccc1.
What is the InChIKey of N-[1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-[tert-butyl(dimethyl)silyl]oxybutyl]benzo[f][1,3]benzodioxol-5-amine?
The InChIKey is ONWUMUFGSUFHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42BrNO5Si/c1-35(2,3)43(5,6)42-17-11-16-30(37-29-15-10-14-25-18-32-33(19-26(25)29)41-23-40-32)27-20-31(38-4)34(21-28(27)36)39-22-24-12-8-7-9-13-24/h7-10,12-15,18-21,30,37H,11,16-17,22-23H2,1-6H3.
What are the key properties of N-[1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-[tert-butyl(dimethyl)silyl]oxybutyl]benzo[f][1,3]benzodioxol-5-amine?
N-[1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-[tert-butyl(dimethyl)silyl]oxybutyl]benzo[f][1,3]benzodioxol-5-amine has a molecular weight of 664.71 g/mol, XLogP of 9.87, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-4-[tert-butyl(dimethyl)silyl]oxybutyl]benzo[f][1,3]benzodioxol-5-amine is sourced from PubChem (CID 68976744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).