5-bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate

C45H62BrN3O6 — CID 159212667

IUPAC5-bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc(N)cc1.CCOC(C)c1ccc(Br)cn1.CCOC(C)c1ccc(Cc2ccc(C(C)C(=O)OC(C)(C)C)cc2)cn1
InChIInChI=1S/C23H31NO3.C13H19NO2.C9H12BrNO/c1-7-26-17(3)21-13-10-19(15-24-21)14-18-8-11-20(12-9-18)16(2)22(25)27-23(4,5)6;1-9(12(15)16-13(2,3)4)10-5-7-11(14)8-6-10;1-3-12-7(2)9-5-4-8(10)6-11-9/h8-13,15-17H,7,14H2,1-6H3;5-9H,14H2,1-4H3;4-7H,3H2,1-2H3
InChIKeyKQRPFSCEANADIX-UHFFFAOYSA-N
MW820.91 g/mol
LogP10.87
Rot. Bonds12

About 5-bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate

5-bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate (PubChem CID 159212667) has the molecular formula C45H62BrN3O6 and a molecular weight of 820.91 g/mol. Its IUPAC name is 5-bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate.

Molecular Properties

Compound Name5-bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate
PubChem CID159212667
Molecular FormulaC45H62BrN3O6
Molecular Weight820.91 g/mol
Exact Mass819.38
IUPAC Name5-bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc(N)cc1.CCOC(C)c1ccc(Br)cn1.CCOC(C)c1ccc(Cc2ccc(C(C)C(=O)OC(C)(C)C)cc2)cn1
InChIInChI=1S/C23H31NO3.C13H19NO2.C9H12BrNO/c1-7-26-17(3)21-13-10-19(15-24-21)14-18-8-11-20(12-9-18)16(2)22(25)27-23(4,5)6;1-9(12(15)16-13(2,3)4)10-5-7-11(14)8-6-10;1-3-12-7(2)9-5-4-8(10)6-11-9/h8-13,15-17H,7,14H2,1-6H3;5-9H,14H2,1-4H3;4-7H,3H2,1-2H3
InChIKeyKQRPFSCEANADIX-UHFFFAOYSA-N
XLogP10.87
TPSA122.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.91
LogP ≤ 510.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline
CID 158299041
5-Bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;3-(trifluoromethyl)aniline
CID 161029008
Pyridin-2-ylmethyl 2-(4-bromophenyl)propanoate
CID 135063394
[(3-Fluorophenyl)-pyridin-2-ylmethyl] 2-(3-bromophenyl)cyclopropane-1-carboxylate
CID 60616075
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate
CID 69401678
[3-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl]methyl 3-methyl-2-(4-methylphenyl)butanoate
CID 70554475
[(R)-[(2S,4S,5R)-4,5-diethylpiperidin-2-yl]-quinolin-4-ylmethyl] 2-(4-phenylphenyl)acetate
CID 70974487
Racemic methyl trans-4-[1-(5-bromopyridin-2-yl)-1-methoxyethyl]cyclohexanecarboxylate
CID 71003259
[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate
CID 89154046
Tert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate
CID 123820818
ethane;[(R)-[(2S,5R)-5-ethylpiperidin-2-yl]-quinolin-4-ylmethyl] 3-cyclohexyl-2-phenylpropanoate
CID 142216881
[(S)-[(2R,4S,5R)-5-ethenyl-4-ethylpiperidin-1-ium-2-yl]-quinolin-4-ylmethyl] 3-phenylpropanoate
CID 142216894

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate?
The IUPAC name of 5-bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate (CID 159212667) is 5-bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate.
What is the SMILES notation for 5-bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate?
The canonical SMILES for 5-bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate is CC(C(=O)OC(C)(C)C)c1ccc(N)cc1.CCOC(C)c1ccc(Br)cn1.CCOC(C)c1ccc(Cc2ccc(C(C)C(=O)OC(C)(C)C)cc2)cn1.
What is the InChIKey of 5-bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate?
The InChIKey is KQRPFSCEANADIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3.C13H19NO2.C9H12BrNO/c1-7-26-17(3)21-13-10-19(15-24-21)14-18-8-11-20(12-9-18)16(2)22(25)27-23(4,5)6;1-9(12(15)16-13(2,3)4)10-5-7-11(14)8-6-10;1-3-12-7(2)9-5-4-8(10)6-11-9/h8-13,15-17H,7,14H2,1-6H3;5-9H,14H2,1-4H3;4-7H,3H2,1-2H3.
What are the key properties of 5-bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate?
5-bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate has a molecular weight of 820.91 g/mol, XLogP of 10.87, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate is sourced from PubChem (CID 159212667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).