1-(bromomethyl)-3-methoxybenzene;5-[(3-methoxyphenyl)methyl]pyridin-2-amine;N-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C58H69BBrN9O10 — CID 167676508

IUPAC1-(bromomethyl)-3-methoxybenzene;5-[(3-methoxyphenyl)methyl]pyridin-2-amine;N-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N)cc2)OC1(C)C.CN1N=C(C(=O)O)CCC1=O.COc1cccc(CBr)c1.COc1cccc(Cc2ccc(N)nc2)c1.COc1cccc(Cc2ccc(NC(=O)C3=NN(C)C(=O)CC3)nc2)c1
InChIInChI=1S/C19H20N4O3.C13H14N2O.C12H18BNO2.C8H9BrO.C6H8N2O3/c1-23-18(24)9-7-16(22-23)19(25)21-17-8-6-14(12-20-17)10-13-4-3-5-15(11-13)26-2;1-16-12-4-2-3-10(8-12)7-11-5-6-13(14)15-9-11;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;1-10-8-4-2-3-7(5-8)6-9;1-8-5(9)3-2-4(7-8)6(10)11/h3-6,8,11-12H,7,9-10H2,1-2H3,(H,20,21,25);2-6,8-9H,7H2,1H3,(H2,14,15);5-8H,14H2,1-4H3;2-5H,6H2,1H3;2-3H2,1H3,(H,10,11)
InChIKeyUWVNOSPYNNMCNE-UHFFFAOYSA-N
MW1142.96 g/mol
LogP8.33
Rot. Bonds12

About 1-(bromomethyl)-3-methoxybenzene;5-[(3-methoxyphenyl)methyl]pyridin-2-amine;N-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

1-(bromomethyl)-3-methoxybenzene;5-[(3-methoxyphenyl)methyl]pyridin-2-amine;N-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 167676508) has the molecular formula C58H69BBrN9O10 and a molecular weight of 1142.96 g/mol. Its IUPAC name is 1-(bromomethyl)-3-methoxybenzene;5-[(3-methoxyphenyl)methyl]pyridin-2-amine;N-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name1-(bromomethyl)-3-methoxybenzene;5-[(3-methoxyphenyl)methyl]pyridin-2-amine;N-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID167676508
Molecular FormulaC58H69BBrN9O10
Molecular Weight1142.96 g/mol
Exact Mass1141.44
IUPAC Name1-(bromomethyl)-3-methoxybenzene;5-[(3-methoxyphenyl)methyl]pyridin-2-amine;N-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N)cc2)OC1(C)C.CN1N=C(C(=O)O)CCC1=O.COc1cccc(CBr)c1.COc1cccc(Cc2ccc(N)nc2)c1.COc1cccc(Cc2ccc(NC(=O)C3=NN(C)C(=O)CC3)nc2)c1
InChIInChI=1S/C19H20N4O3.C13H14N2O.C12H18BNO2.C8H9BrO.C6H8N2O3/c1-23-18(24)9-7-16(22-23)19(25)21-17-8-6-14(12-20-17)10-13-4-3-5-15(11-13)26-2;1-16-12-4-2-3-10(8-12)7-11-5-6-13(14)15-9-11;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;1-10-8-4-2-3-7(5-8)6-9;1-8-5(9)3-2-4(7-8)6(10)11/h3-6,8,11-12H,7,9-10H2,1-2H3,(H,20,21,25);2-6,8-9H,7H2,1H3,(H2,14,15);5-8H,14H2,1-4H3;2-5H,6H2,1H3;2-3H2,1H3,(H,10,11)
InChIKeyUWVNOSPYNNMCNE-UHFFFAOYSA-N
XLogP8.33
TPSA255.71 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.96
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-3-methoxybenzene;5-[(3-methoxyphenyl)methyl]pyridin-2-amine;N-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

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Related Compounds

2-chloro-5-(chloromethyl)pyridine;2-chloro-5-[[3-(difluoromethyl)phenyl]methyl]pyridine;[3-(difluoromethyl)phenyl]boronic acid;5-[[3-(difluoromethyl)phenyl]methyl]pyridin-2-amine;N-[5-[[3-(difluoromethyl)phenyl]methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 167551446
N-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 139521423
N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51262026
N-[6-[(3-chlorophenoxy)methyl]pyridazin-3-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 139521417
N-[3-(2-amino-2-oxoethoxy)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30710454
N-(6-amino-3-pyridinyl)-2-(3-methoxyphenyl)acetamide
CID 62899176
2,5-bis[(3-methoxyphenyl)methyl]pyridine
CID 91067305
N-[5-(aminomethyl)-2-pyridinyl]-3-methoxybenzamide
CID 62350444
1-[1-(4-aminophenyl)cyclopropyl]-2-(3-methoxyphenyl)ethanone
CID 116611695
1-methyl-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide
CID 24540154
N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1,2-dimethyl-5-oxopyrazole-3-carboxamide
CID 167579005
5-[2-(3-methoxyphenyl)ethylamino]pyrazine-2-carboxylic acid
CID 107853484

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-methoxybenzene;5-[(3-methoxyphenyl)methyl]pyridin-2-amine;N-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 1-(bromomethyl)-3-methoxybenzene;5-[(3-methoxyphenyl)methyl]pyridin-2-amine;N-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 167676508) is 1-(bromomethyl)-3-methoxybenzene;5-[(3-methoxyphenyl)methyl]pyridin-2-amine;N-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 1-(bromomethyl)-3-methoxybenzene;5-[(3-methoxyphenyl)methyl]pyridin-2-amine;N-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 1-(bromomethyl)-3-methoxybenzene;5-[(3-methoxyphenyl)methyl]pyridin-2-amine;N-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(N)cc2)OC1(C)C.CN1N=C(C(=O)O)CCC1=O.COc1cccc(CBr)c1.COc1cccc(Cc2ccc(N)nc2)c1.COc1cccc(Cc2ccc(NC(=O)C3=NN(C)C(=O)CC3)nc2)c1.
What is the InChIKey of 1-(bromomethyl)-3-methoxybenzene;5-[(3-methoxyphenyl)methyl]pyridin-2-amine;N-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is UWVNOSPYNNMCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3.C13H14N2O.C12H18BNO2.C8H9BrO.C6H8N2O3/c1-23-18(24)9-7-16(22-23)19(25)21-17-8-6-14(12-20-17)10-13-4-3-5-15(11-13)26-2;1-16-12-4-2-3-10(8-12)7-11-5-6-13(14)15-9-11;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;1-10-8-4-2-3-7(5-8)6-9;1-8-5(9)3-2-4(7-8)6(10)11/h3-6,8,11-12H,7,9-10H2,1-2H3,(H,20,21,25);2-6,8-9H,7H2,1H3,(H2,14,15);5-8H,14H2,1-4H3;2-5H,6H2,1H3;2-3H2,1H3,(H,10,11).
What are the key properties of 1-(bromomethyl)-3-methoxybenzene;5-[(3-methoxyphenyl)methyl]pyridin-2-amine;N-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
1-(bromomethyl)-3-methoxybenzene;5-[(3-methoxyphenyl)methyl]pyridin-2-amine;N-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1142.96 g/mol, XLogP of 8.33, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-methoxybenzene;5-[(3-methoxyphenyl)methyl]pyridin-2-amine;N-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 167676508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).