(2-bromophenyl)methanol;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;1-(chloromethyl)-2-(2-propan-2-ylphenyl)benzene;ethyl 2-hydroxypyridin-1-ium-3-carboxylate;2-oxo-1-[[2-(2-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxylic acid;(2-propan-2-ylphenyl)boronic acid;[2-(2-propan-2-ylphenyl)phenyl]methanol;chloride

C89H109BBrCl2N5O12 — CID 162161987

IUPAC(2-bromophenyl)methanol;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;1-(chloromethyl)-2-(2-propan-2-ylphenyl)benzene;ethyl 2-hydroxypyridin-1-ium-3-carboxylate;2-oxo-1-[[2-(2-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxylic acid;(2-propan-2-ylphenyl)boronic acid;[2-(2-propan-2-ylphenyl)phenyl]methanol;chloride
SMILESC/C(N)=N\CCC[C@H](N)C(=O)OC(C)(C)C.CC(C)c1ccccc1-c1ccccc1CCl.CC(C)c1ccccc1-c1ccccc1CO.CC(C)c1ccccc1-c1ccccc1Cn1cccc(C(=O)O)c1=O.CC(C)c1ccccc1B(O)O.CCOC(=O)c1ccc[nH+]c1O.OCc1ccccc1Br.[Cl-]
InChIInChI=1S/C22H21NO3.C16H17Cl.C16H18O.C11H23N3O2.C9H13BO2.C8H9NO3.C7H7BrO.ClH/c1-15(2)17-9-5-6-11-19(17)18-10-4-3-8-16(18)14-23-13-7-12-20(21(23)24)22(25)26;2*1-12(2)14-8-5-6-10-16(14)15-9-4-3-7-13(15)11-17;1-8(12)14-7-5-6-9(13)10(15)16-11(2,3)4;1-7(2)8-5-3-4-6-9(8)10(11)12;1-2-12-8(11)6-4-3-5-9-7(6)10;8-7-4-2-1-3-6(7)5-9;/h3-13,15H,14H2,1-2H3,(H,25,26);3-10,12H,11H2,1-2H3;3-10,12,17H,11H2,1-2H3;9H,5-7,13H2,1-4H3,(H2,12,14);3-7,11-12H,1-2H3;3-5H,2H2,1H3,(H,9,10);1-4,9H,5H2;1H/t;;;9-;;;;/m...0..../s1
InChIKeyPQHBJBCNDOVVHY-NYOKBSNRSA-N
MW1602.50 g/mol
LogP14.20
Rot. Bonds21

About (2-bromophenyl)methanol;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;1-(chloromethyl)-2-(2-propan-2-ylphenyl)benzene;ethyl 2-hydroxypyridin-1-ium-3-carboxylate;2-oxo-1-[[2-(2-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxylic acid;(2-propan-2-ylphenyl)boronic acid;[2-(2-propan-2-ylphenyl)phenyl]methanol;chloride

(2-bromophenyl)methanol;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;1-(chloromethyl)-2-(2-propan-2-ylphenyl)benzene;ethyl 2-hydroxypyridin-1-ium-3-carboxylate;2-oxo-1-[[2-(2-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxylic acid;(2-propan-2-ylphenyl)boronic acid;[2-(2-propan-2-ylphenyl)phenyl]methanol;chloride (PubChem CID 162161987) has the molecular formula C89H109BBrCl2N5O12 and a molecular weight of 1602.50 g/mol. Its IUPAC name is (2-bromophenyl)methanol;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;1-(chloromethyl)-2-(2-propan-2-ylphenyl)benzene;ethyl 2-hydroxypyridin-1-ium-3-carboxylate;2-oxo-1-[[2-(2-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxylic acid;(2-propan-2-ylphenyl)boronic acid;[2-(2-propan-2-ylphenyl)phenyl]methanol;chloride.

Molecular Properties

Compound Name(2-bromophenyl)methanol;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;1-(chloromethyl)-2-(2-propan-2-ylphenyl)benzene;ethyl 2-hydroxypyridin-1-ium-3-carboxylate;2-oxo-1-[[2-(2-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxylic acid;(2-propan-2-ylphenyl)boronic acid;[2-(2-propan-2-ylphenyl)phenyl]methanol;chloride
PubChem CID162161987
Molecular FormulaC89H109BBrCl2N5O12
Molecular Weight1602.50 g/mol
Exact Mass1599.67
IUPAC Name(2-bromophenyl)methanol;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;1-(chloromethyl)-2-(2-propan-2-ylphenyl)benzene;ethyl 2-hydroxypyridin-1-ium-3-carboxylate;2-oxo-1-[[2-(2-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxylic acid;(2-propan-2-ylphenyl)boronic acid;[2-(2-propan-2-ylphenyl)phenyl]methanol;chloride
SMILESC/C(N)=N\CCC[C@H](N)C(=O)OC(C)(C)C.CC(C)c1ccccc1-c1ccccc1CCl.CC(C)c1ccccc1-c1ccccc1CO.CC(C)c1ccccc1-c1ccccc1Cn1cccc(C(=O)O)c1=O.CC(C)c1ccccc1B(O)O.CCOC(=O)c1ccc[nH+]c1O.OCc1ccccc1Br.[Cl-]
InChIInChI=1S/C22H21NO3.C16H17Cl.C16H18O.C11H23N3O2.C9H13BO2.C8H9NO3.C7H7BrO.ClH/c1-15(2)17-9-5-6-11-19(17)18-10-4-3-8-16(18)14-23-13-7-12-20(21(23)24)22(25)26;2*1-12(2)14-8-5-6-10-16(14)15-9-4-3-7-13(15)11-17;1-8(12)14-7-5-6-9(13)10(15)16-11(2,3)4;1-7(2)8-5-3-4-6-9(8)10(11)12;1-2-12-8(11)6-4-3-5-9-7(6)10;8-7-4-2-1-3-6(7)5-9;/h3-13,15H,14H2,1-2H3,(H,25,26);3-10,12H,11H2,1-2H3;3-10,12,17H,11H2,1-2H3;9H,5-7,13H2,1-4H3,(H2,12,14);3-7,11-12H,1-2H3;3-5H,2H2,1H3,(H,9,10);1-4,9H,5H2;1H/t;;;9-;;;;/m...0..../s1
InChIKeyPQHBJBCNDOVVHY-NYOKBSNRSA-N
XLogP14.20
TPSA291.59 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001602.50
LogP ≤ 514.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methanol;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;1-(chloromethyl)-2-(2-propan-2-ylphenyl)benzene;ethyl 2-hydroxypyridin-1-ium-3-carboxylate;2-oxo-1-[[2-(2-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxylic acid;(2-propan-2-ylphenyl)boronic acid;[2-(2-propan-2-ylphenyl)phenyl]methanol;chloride?
The IUPAC name of (2-bromophenyl)methanol;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;1-(chloromethyl)-2-(2-propan-2-ylphenyl)benzene;ethyl 2-hydroxypyridin-1-ium-3-carboxylate;2-oxo-1-[[2-(2-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxylic acid;(2-propan-2-ylphenyl)boronic acid;[2-(2-propan-2-ylphenyl)phenyl]methanol;chloride (CID 162161987) is (2-bromophenyl)methanol;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;1-(chloromethyl)-2-(2-propan-2-ylphenyl)benzene;ethyl 2-hydroxypyridin-1-ium-3-carboxylate;2-oxo-1-[[2-(2-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxylic acid;(2-propan-2-ylphenyl)boronic acid;[2-(2-propan-2-ylphenyl)phenyl]methanol;chloride.
What is the SMILES notation for (2-bromophenyl)methanol;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;1-(chloromethyl)-2-(2-propan-2-ylphenyl)benzene;ethyl 2-hydroxypyridin-1-ium-3-carboxylate;2-oxo-1-[[2-(2-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxylic acid;(2-propan-2-ylphenyl)boronic acid;[2-(2-propan-2-ylphenyl)phenyl]methanol;chloride?
The canonical SMILES for (2-bromophenyl)methanol;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;1-(chloromethyl)-2-(2-propan-2-ylphenyl)benzene;ethyl 2-hydroxypyridin-1-ium-3-carboxylate;2-oxo-1-[[2-(2-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxylic acid;(2-propan-2-ylphenyl)boronic acid;[2-(2-propan-2-ylphenyl)phenyl]methanol;chloride is C/C(N)=N\CCC[C@H](N)C(=O)OC(C)(C)C.CC(C)c1ccccc1-c1ccccc1CCl.CC(C)c1ccccc1-c1ccccc1CO.CC(C)c1ccccc1-c1ccccc1Cn1cccc(C(=O)O)c1=O.CC(C)c1ccccc1B(O)O.CCOC(=O)c1ccc[nH+]c1O.OCc1ccccc1Br.[Cl-].
What is the InChIKey of (2-bromophenyl)methanol;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;1-(chloromethyl)-2-(2-propan-2-ylphenyl)benzene;ethyl 2-hydroxypyridin-1-ium-3-carboxylate;2-oxo-1-[[2-(2-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxylic acid;(2-propan-2-ylphenyl)boronic acid;[2-(2-propan-2-ylphenyl)phenyl]methanol;chloride?
The InChIKey is PQHBJBCNDOVVHY-NYOKBSNRSA-N. The full InChI is InChI=1S/C22H21NO3.C16H17Cl.C16H18O.C11H23N3O2.C9H13BO2.C8H9NO3.C7H7BrO.ClH/c1-15(2)17-9-5-6-11-19(17)18-10-4-3-8-16(18)14-23-13-7-12-20(21(23)24)22(25)26;2*1-12(2)14-8-5-6-10-16(14)15-9-4-3-7-13(15)11-17;1-8(12)14-7-5-6-9(13)10(15)16-11(2,3)4;1-7(2)8-5-3-4-6-9(8)10(11)12;1-2-12-8(11)6-4-3-5-9-7(6)10;8-7-4-2-1-3-6(7)5-9;/h3-13,15H,14H2,1-2H3,(H,25,26);3-10,12H,11H2,1-2H3;3-10,12,17H,11H2,1-2H3;9H,5-7,13H2,1-4H3,(H2,12,14);3-7,11-12H,1-2H3;3-5H,2H2,1H3,(H,9,10);1-4,9H,5H2;1H/t;;;9-;;;;/m...0..../s1.
What are the key properties of (2-bromophenyl)methanol;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;1-(chloromethyl)-2-(2-propan-2-ylphenyl)benzene;ethyl 2-hydroxypyridin-1-ium-3-carboxylate;2-oxo-1-[[2-(2-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxylic acid;(2-propan-2-ylphenyl)boronic acid;[2-(2-propan-2-ylphenyl)phenyl]methanol;chloride?
(2-bromophenyl)methanol;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;1-(chloromethyl)-2-(2-propan-2-ylphenyl)benzene;ethyl 2-hydroxypyridin-1-ium-3-carboxylate;2-oxo-1-[[2-(2-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxylic acid;(2-propan-2-ylphenyl)boronic acid;[2-(2-propan-2-ylphenyl)phenyl]methanol;chloride has a molecular weight of 1602.50 g/mol, XLogP of 14.20, 21 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methanol;tert-butyl (2S)-2-amino-5-(1-aminoethylideneamino)pentanoate;1-(chloromethyl)-2-(2-propan-2-ylphenyl)benzene;ethyl 2-hydroxypyridin-1-ium-3-carboxylate;2-oxo-1-[[2-(2-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxylic acid;(2-propan-2-ylphenyl)boronic acid;[2-(2-propan-2-ylphenyl)phenyl]methanol;chloride is sourced from PubChem (CID 162161987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).