2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium

C22H29Br2ClN2O3 — CID 69199554

IUPAC2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium
SMILESCC[NH+](CC)CC.NC(Cc1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1)C(=O)[O-]
InChIInChI=1S/C16H14Br2ClNO3.C6H15N/c17-12-5-10(7-14(20)16(21)22)6-13(18)15(12)23-8-9-2-1-3-11(19)4-9;1-4-7(5-2)6-3/h1-6,14H,7-8,20H2,(H,21,22);4-6H2,1-3H3
InChIKeyMNZKZIQSTGASMK-UHFFFAOYSA-N
MW564.75 g/mol
LogP2.99
Rot. Bonds9

About 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium

2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium (PubChem CID 69199554) has the molecular formula C22H29Br2ClN2O3 and a molecular weight of 564.75 g/mol. Its IUPAC name is 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium.

Molecular Properties

Compound Name2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium
PubChem CID69199554
Molecular FormulaC22H29Br2ClN2O3
Molecular Weight564.75 g/mol
Exact Mass562.02
IUPAC Name2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium
SMILESCC[NH+](CC)CC.NC(Cc1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1)C(=O)[O-]
InChIInChI=1S/C16H14Br2ClNO3.C6H15N/c17-12-5-10(7-14(20)16(21)22)6-13(18)15(12)23-8-9-2-1-3-11(19)4-9;1-4-7(5-2)6-3/h1-6,14H,7-8,20H2,(H,21,22);4-6H2,1-3H3
InChIKeyMNZKZIQSTGASMK-UHFFFAOYSA-N
XLogP2.99
TPSA79.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.75
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium
CID 69202092
2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine
CID 10166641
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
3,5-dibromo-4-[(3-chlorophenyl)methoxy]benzaldehyde
CID 4770151
(E)-2-acetamido-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209665
1-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]propan-2-amine
CID 115958087
3-bromo-N-carbamothioyl-4-[(3-chlorophenyl)methoxy]-5-ethoxybenzamide
CID 132591263
2-amino-3-(3-hydroxyphenyl)propanoate
CID 22492054
3-bromo-4-[(3-chlorophenyl)methoxy]benzenesulfonamide
CID 43342289
4-chloro-N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126189717
methyl (2S)-2-amino-2-[2-[(3-chlorophenyl)methoxy]phenyl]acetate
CID 125466806
(2S)-2-amino-2-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]acetic acid
CID 66513682

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium?
The IUPAC name of 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium (CID 69199554) is 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium.
What is the SMILES notation for 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium?
The canonical SMILES for 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium is CC[NH+](CC)CC.NC(Cc1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1)C(=O)[O-].
What is the InChIKey of 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium?
The InChIKey is MNZKZIQSTGASMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2ClNO3.C6H15N/c17-12-5-10(7-14(20)16(21)22)6-13(18)15(12)23-8-9-2-1-3-11(19)4-9;1-4-7(5-2)6-3/h1-6,14H,7-8,20H2,(H,21,22);4-6H2,1-3H3.
What are the key properties of 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium?
2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium has a molecular weight of 564.75 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoate;triethylazanium is sourced from PubChem (CID 69199554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).