[3-(aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride

C72H68BBr2ClN8O12 — CID 158398581

IUPAC[3-(aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride
SMILESCCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1cc(Br)c2ncccc2c1.Cl.NCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3cccnc23)c1.NCc1cccc(B(O)O)c1.O=C(O)c1cc(Br)c2ncccc2c1
InChIInChI=1S/C25H21N3O3.C20H17BrN2O3.C10H6BrNO2.C10H13NO2.C7H10BNO2.ClH/c26-15-16-5-3-7-17(11-16)21-13-20(12-19-8-4-10-27-24(19)21)25(31)28-22-9-2-1-6-18(22)14-23(29)30;1-2-26-18(24)12-13-6-3-4-8-17(13)23-20(25)15-10-14-7-5-9-22-19(14)16(21)11-15;11-8-5-7(10(13)14)4-6-2-1-3-12-9(6)8;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;/h1-13H,14-15,26H2,(H,28,31)(H,29,30);3-11H,2,12H2,1H3,(H,23,25);1-5H,(H,13,14);3-6H,2,7,11H2,1H3;1-4,10-11H,5,9H2;1H
InChIKeyWFVJSKMRIJWJFZ-UHFFFAOYSA-N
MW1443.45 g/mol
LogP11.91
Rot. Bonds17

About [3-(aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride

[3-(aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride (PubChem CID 158398581) has the molecular formula C72H68BBr2ClN8O12 and a molecular weight of 1443.45 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride
PubChem CID158398581
Molecular FormulaC72H68BBr2ClN8O12
Molecular Weight1443.45 g/mol
Exact Mass1440.31
IUPAC Name[3-(aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride
SMILESCCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1cc(Br)c2ncccc2c1.Cl.NCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3cccnc23)c1.NCc1cccc(B(O)O)c1.O=C(O)c1cc(Br)c2ncccc2c1
InChIInChI=1S/C25H21N3O3.C20H17BrN2O3.C10H6BrNO2.C10H13NO2.C7H10BNO2.ClH/c26-15-16-5-3-7-17(11-16)21-13-20(12-19-8-4-10-27-24(19)21)25(31)28-22-9-2-1-6-18(22)14-23(29)30;1-2-26-18(24)12-13-6-3-4-8-17(13)23-20(25)15-10-14-7-5-9-22-19(14)16(21)11-15;11-8-5-7(10(13)14)4-6-2-1-3-12-9(6)8;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;/h1-13H,14-15,26H2,(H,28,31)(H,29,30);3-11H,2,12H2,1H3,(H,23,25);1-5H,(H,13,14);3-6H,2,7,11H2,1H3;1-4,10-11H,5,9H2;1H
InChIKeyWFVJSKMRIJWJFZ-UHFFFAOYSA-N
XLogP11.91
TPSA342.59 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001443.45
LogP ≤ 511.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [3-(aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride with MolForge

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Related Compounds

US10189788, Example 46
CID 118948010
CID 167704679
CID 167704679
4-[(6-Bromo-2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoic acid
CID 155202152
4-[(6-Bromo-2-pyridin-3-ylquinoline-4-carbonyl)amino]benzoic acid
CID 155202232
2-(2-amino-5-phenylphenyl)-1-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)ethanone;tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate
CID 157695518
tert-butyl 4-[6-(2-hydroxypropan-2-yl)quinolin-4-yl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-(4-cyclohexylquinolin-6-yl)propan-2-ol;methyl 4-bromoquinoline-6-carboxylate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinoline-6-carboxylate;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinoline-6-carboxylate
CID 157715227
8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide;2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;ethane;selenium dioxide
CID 157943384
tert-butyl N-[2-[2-(8-cyclopropyl-7-morpholin-4-ylquinolin-3-yl)-2-oxoethyl]-4-phenylphenyl]carbamate;cyclopropylboronic acid;8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylic acid;ethyl 8-bromo-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylquinoline-3-carboxylate;ethyl 7-morpholin-4-ylquinoline-3-carboxylate
CID 158393990
sodium;1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-bromopyridine;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-pyridin-2-ylbenzoate;3-pyridin-2-ylbenzoic acid;hydroxide
CID 158777998
1-(3-bromoquinolin-6-yl)ethanone;tert-butyl but-3-enoate;tert-butyl (E)-4-[6-[(1R)-1-hydroxyethyl]quinolin-3-yl]but-3-enoate
CID 158878477
6-Bromoquinoline-4-carboxylic acid;phenylboronic acid;6-phenylquinoline-4-carboxylic acid
CID 158934933
2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;methane;selenium dioxide
CID 159153732

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride?
The IUPAC name of [3-(aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride (CID 158398581) is [3-(aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride?
The canonical SMILES for [3-(aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride is CCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1cc(Br)c2ncccc2c1.Cl.NCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3cccnc23)c1.NCc1cccc(B(O)O)c1.O=C(O)c1cc(Br)c2ncccc2c1.
What is the InChIKey of [3-(aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride?
The InChIKey is WFVJSKMRIJWJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3.C20H17BrN2O3.C10H6BrNO2.C10H13NO2.C7H10BNO2.ClH/c26-15-16-5-3-7-17(11-16)21-13-20(12-19-8-4-10-27-24(19)21)25(31)28-22-9-2-1-6-18(22)14-23(29)30;1-2-26-18(24)12-13-6-3-4-8-17(13)23-20(25)15-10-14-7-5-9-22-19(14)16(21)11-15;11-8-5-7(10(13)14)4-6-2-1-3-12-9(6)8;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;/h1-13H,14-15,26H2,(H,28,31)(H,29,30);3-11H,2,12H2,1H3,(H,23,25);1-5H,(H,13,14);3-6H,2,7,11H2,1H3;1-4,10-11H,5,9H2;1H.
What are the key properties of [3-(aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride?
[3-(aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride has a molecular weight of 1443.45 g/mol, XLogP of 11.91, 17 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl]boronic acid;2-[2-[[8-[3-(aminomethyl)phenyl]quinoline-6-carbonyl]amino]phenyl]acetic acid;8-bromoquinoline-6-carboxylic acid;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(8-bromoquinoline-6-carbonyl)amino]phenyl]acetate;hydrochloride is sourced from PubChem (CID 158398581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).