2-[[4-[[(2R)-2-bromopropyl]-[(2S)-2-bromopropyl]amino]-2-methylphenyl]diazenyl]benzoic acid

C20H23Br2N3O2 — CID 94843995

IUPAC2-[[4-[[(2R)-2-bromopropyl]-[(2S)-2-bromopropyl]amino]-2-methylphenyl]diazenyl]benzoic acid
SMILESCc1cc(N(C[C@H](C)Br)C[C@@H](C)Br)ccc1/N=N/c1ccccc1C(=O)O
InChIInChI=1S/C20H23Br2N3O2/c1-13-10-16(25(11-14(2)21)12-15(3)22)8-9-18(13)23-24-19-7-5-4-6-17(19)20(26)27/h4-10,14-15H,11-12H2,1-3H3,(H,26,27)/b24-23+/t14-,15+
InChIKeyIUBPTOPNFAZJQA-UXRJGGBKSA-N
MW497.23 g/mol
LogP6.48
Rot. Bonds8

About 2-[[4-[[(2R)-2-bromopropyl]-[(2S)-2-bromopropyl]amino]-2-methylphenyl]diazenyl]benzoic acid

2-[[4-[[(2R)-2-bromopropyl]-[(2S)-2-bromopropyl]amino]-2-methylphenyl]diazenyl]benzoic acid (PubChem CID 94843995) has the molecular formula C20H23Br2N3O2 and a molecular weight of 497.23 g/mol. Its IUPAC name is 2-[[4-[[(2R)-2-bromopropyl]-[(2S)-2-bromopropyl]amino]-2-methylphenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[(2R)-2-bromopropyl]-[(2S)-2-bromopropyl]amino]-2-methylphenyl]diazenyl]benzoic acid
PubChem CID94843995
Molecular FormulaC20H23Br2N3O2
Molecular Weight497.23 g/mol
Exact Mass495.02
IUPAC Name2-[[4-[[(2R)-2-bromopropyl]-[(2S)-2-bromopropyl]amino]-2-methylphenyl]diazenyl]benzoic acid
SMILESCc1cc(N(C[C@H](C)Br)C[C@@H](C)Br)ccc1/N=N/c1ccccc1C(=O)O
InChIInChI=1S/C20H23Br2N3O2/c1-13-10-16(25(11-14(2)21)12-15(3)22)8-9-18(13)23-24-19-7-5-4-6-17(19)20(26)27/h4-10,14-15H,11-12H2,1-3H3,(H,26,27)/b24-23+/t14-,15+
InChIKeyIUBPTOPNFAZJQA-UXRJGGBKSA-N
XLogP6.48
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.23
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[[2-chloro-4-(dimethylamino)phenyl]diazenyl]benzoic acid
CID 11093530
2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide
CID 20831759
2-[[4-(methylamino)phenyl]diazenyl]benzoic acid
CID 13038165
2-[4-[(2,5-difluorophenyl)diazenyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 4164065
2-amino-5-(dibenzylamino)benzoic acid
CID 91288703
2-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 107281883
2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid
CID 147368006
2-methyl-4-(N-methylanilino)benzoic acid
CID 62136290
3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid
CID 163437734
2-[4-[(2-dodecylphenyl)diazenyl]-N-ethyl-3-methylanilino]ethanol
CID 18326918
[2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide
CID 135796946
N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
CID 87610299

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2R)-2-bromopropyl]-[(2S)-2-bromopropyl]amino]-2-methylphenyl]diazenyl]benzoic acid?
The IUPAC name of 2-[[4-[[(2R)-2-bromopropyl]-[(2S)-2-bromopropyl]amino]-2-methylphenyl]diazenyl]benzoic acid (CID 94843995) is 2-[[4-[[(2R)-2-bromopropyl]-[(2S)-2-bromopropyl]amino]-2-methylphenyl]diazenyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[(2R)-2-bromopropyl]-[(2S)-2-bromopropyl]amino]-2-methylphenyl]diazenyl]benzoic acid?
The canonical SMILES for 2-[[4-[[(2R)-2-bromopropyl]-[(2S)-2-bromopropyl]amino]-2-methylphenyl]diazenyl]benzoic acid is Cc1cc(N(C[C@H](C)Br)C[C@@H](C)Br)ccc1/N=N/c1ccccc1C(=O)O.
What is the InChIKey of 2-[[4-[[(2R)-2-bromopropyl]-[(2S)-2-bromopropyl]amino]-2-methylphenyl]diazenyl]benzoic acid?
The InChIKey is IUBPTOPNFAZJQA-UXRJGGBKSA-N. The full InChI is InChI=1S/C20H23Br2N3O2/c1-13-10-16(25(11-14(2)21)12-15(3)22)8-9-18(13)23-24-19-7-5-4-6-17(19)20(26)27/h4-10,14-15H,11-12H2,1-3H3,(H,26,27)/b24-23+/t14-,15+.
What are the key properties of 2-[[4-[[(2R)-2-bromopropyl]-[(2S)-2-bromopropyl]amino]-2-methylphenyl]diazenyl]benzoic acid?
2-[[4-[[(2R)-2-bromopropyl]-[(2S)-2-bromopropyl]amino]-2-methylphenyl]diazenyl]benzoic acid has a molecular weight of 497.23 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2R)-2-bromopropyl]-[(2S)-2-bromopropyl]amino]-2-methylphenyl]diazenyl]benzoic acid is sourced from PubChem (CID 94843995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).