[(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium

C18H21BrNO3+ — CID 7018598

IUPAC[(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium
SMILESCCOC(=O)C[C@H]([NH3+])c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C18H20BrNO3/c1-2-22-18(21)11-16(20)14-8-9-17(15(19)10-14)23-12-13-6-4-3-5-7-13/h3-10,16H,2,11-12,20H2,1H3/p+1/t16-/m0/s1
InChIKeyJFDGUDUPRQVHFZ-INIZCTEOSA-O
MW379.27 g/mol
LogP3.26
Rot. Bonds7

About [(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium

[(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium (PubChem CID 7018598) has the molecular formula C18H21BrNO3+ and a molecular weight of 379.27 g/mol. Its IUPAC name is [(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium
PubChem CID7018598
Molecular FormulaC18H21BrNO3+
Molecular Weight379.27 g/mol
Exact Mass378.07
IUPAC Name[(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium
SMILESCCOC(=O)C[C@H]([NH3+])c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C18H20BrNO3/c1-2-22-18(21)11-16(20)14-8-9-17(15(19)10-14)23-12-13-6-4-3-5-7-13/h3-10,16H,2,11-12,20H2,1H3/p+1/t16-/m0/s1
InChIKeyJFDGUDUPRQVHFZ-INIZCTEOSA-O
XLogP3.26
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium
CID 7046970
(3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid
CID 7022682
[(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium
CID 7046994
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium
CID 4201976
[(1R)-3-ethoxy-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]azanium
CID 7447456
1-(3-bromo-4-phenylmethoxyphenyl)propan-1-one
CID 177405954
ethyl (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyanoprop-2-enoate
CID 7321150
ethyl (3R)-3-amino-3-(2-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171214311
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium?
The IUPAC name of [(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium (CID 7018598) is [(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium.
What is the SMILES notation for [(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium?
The canonical SMILES for [(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium is CCOC(=O)C[C@H]([NH3+])c1ccc(OCc2ccccc2)c(Br)c1.
What is the InChIKey of [(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium?
The InChIKey is JFDGUDUPRQVHFZ-INIZCTEOSA-O. The full InChI is InChI=1S/C18H20BrNO3/c1-2-22-18(21)11-16(20)14-8-9-17(15(19)10-14)23-12-13-6-4-3-5-7-13/h3-10,16H,2,11-12,20H2,1H3/p+1/t16-/m0/s1.
What are the key properties of [(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium?
[(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium has a molecular weight of 379.27 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium is sourced from PubChem (CID 7018598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).