2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid

C36H42BBrN2O3 — CID 157157898

IUPAC2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid
SMILESCC(C)(C)Cc1ccc(N)c(Br)c1.CC(C)(C)Cc1ccc2ncc3ccccc3c2c1.O=Cc1ccccc1B(O)O
InChIInChI=1S/C18H19N.C11H16BrN.C7H7BO3/c1-18(2,3)11-13-8-9-17-16(10-13)15-7-5-4-6-14(15)12-19-17;1-11(2,3)7-8-4-5-10(13)9(12)6-8;9-5-6-3-1-2-4-7(6)8(10)11/h4-10,12H,11H2,1-3H3;4-6H,7,13H2,1-3H3;1-5,10-11H
InChIKeyAMAKRZNRZOFJRY-UHFFFAOYSA-N
MW641.46 g/mol
LogP7.78
Rot. Bonds4

About 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid

2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid (PubChem CID 157157898) has the molecular formula C36H42BBrN2O3 and a molecular weight of 641.46 g/mol. Its IUPAC name is 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid.

Molecular Properties

Compound Name2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid
PubChem CID157157898
Molecular FormulaC36H42BBrN2O3
Molecular Weight641.46 g/mol
Exact Mass640.25
IUPAC Name2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid
SMILESCC(C)(C)Cc1ccc(N)c(Br)c1.CC(C)(C)Cc1ccc2ncc3ccccc3c2c1.O=Cc1ccccc1B(O)O
InChIInChI=1S/C18H19N.C11H16BrN.C7H7BO3/c1-18(2,3)11-13-8-9-17-16(10-13)15-7-5-4-6-14(15)12-19-17;1-11(2,3)7-8-4-5-10(13)9(12)6-8;9-5-6-3-1-2-4-7(6)8(10)11/h4-10,12H,11H2,1-3H3;4-6H,7,13H2,1-3H3;1-5,10-11H
InChIKeyAMAKRZNRZOFJRY-UHFFFAOYSA-N
XLogP7.78
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.46
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-adamantylmethyl)-8-bromoquinoline-4-carboxamide
CID 69064689
2-(6-Bromoquinolin-4-yl)benzaldehyde
CID 89166960
8-Bromo-6-tert-butylquinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde
CID 90852352
(8-Bromo-4-formylquinolin-5-yl)methyl-triphenylphosphanium bromide
CID 118525435
N-(2-benzo[h]quinolin-10-ylphenyl)-3-bromobenzamide
CID 129037768
N-(4-formylphenyl)-5,5-dimethyl-8-quinolin-3-yl-6H-naphthalene-2-carboxamide
CID 141897792
N-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde
CID 142806107
8-Bromo-5-[[bromo(triphenyl)-lambda5-phosphanyl]methyl]quinoline-4-carbaldehyde
CID 144965039
2-Bromo-4-methylaniline;2-methylphenanthridine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 157785141
2-Amino-5-bromobenzaldehyde;6-bromo-2-[3,5-di(quinolin-4-yl)phenyl]quinoline;1-(3,5-dibromophenyl)ethanone;1-[3,5-di(quinolin-4-yl)phenyl]ethanone;2-(3-pyridin-3-ylphenyl)-6-[2-(3-quinolin-4-yl-5-quinolin-5-ylphenyl)quinolin-6-yl]quinoline;quinolin-4-ylboronic acid
CID 159016566
8-Bromo-6-(2-methylsulfonylpropan-2-yl)quinoline;(3-formylphenyl)boronic acid;methane;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde
CID 159319270
8-Bromo-6-(2-methylsulfonylpropan-2-yl)quinoline;(3-formylphenyl)boronic acid;3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzaldehyde
CID 160277757

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid?
The IUPAC name of 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid (CID 157157898) is 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid.
What is the SMILES notation for 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid?
The canonical SMILES for 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid is CC(C)(C)Cc1ccc(N)c(Br)c1.CC(C)(C)Cc1ccc2ncc3ccccc3c2c1.O=Cc1ccccc1B(O)O.
What is the InChIKey of 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid?
The InChIKey is AMAKRZNRZOFJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N.C11H16BrN.C7H7BO3/c1-18(2,3)11-13-8-9-17-16(10-13)15-7-5-4-6-14(15)12-19-17;1-11(2,3)7-8-4-5-10(13)9(12)6-8;9-5-6-3-1-2-4-7(6)8(10)11/h4-10,12H,11H2,1-3H3;4-6H,7,13H2,1-3H3;1-5,10-11H.
What are the key properties of 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid?
2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid has a molecular weight of 641.46 g/mol, XLogP of 7.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridine;(2-formylphenyl)boronic acid is sourced from PubChem (CID 157157898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).