N-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine

C22H28BNO2 — CID 140830297

IUPACN-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine
SMILESCc1ccccc1NC1CCc2cccc(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C22H28BNO2/c1-15-9-6-7-12-18(15)24-19-14-13-16-10-8-11-17(20(16)19)23-25-21(2,3)22(4,5)26-23/h6-12,19,24H,13-14H2,1-5H3
InChIKeyXGSKLESSFXPOCQ-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.39
Rot. Bonds3

About N-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine

N-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine (PubChem CID 140830297) has the molecular formula C22H28BNO2 and a molecular weight of 349.28 g/mol. Its IUPAC name is N-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine
PubChem CID140830297
Molecular FormulaC22H28BNO2
Molecular Weight349.28 g/mol
Exact Mass349.22
IUPAC NameN-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine
SMILESCc1ccccc1NC1CCc2cccc(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C22H28BNO2/c1-15-9-6-7-12-18(15)24-19-14-13-16-10-8-11-17(20(16)19)23-25-21(2,3)22(4,5)26-23/h6-12,19,24H,13-14H2,1-5H3
InChIKeyXGSKLESSFXPOCQ-UHFFFAOYSA-N
XLogP4.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine 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-(2,3-dimethylphenyl)-2,3-dihydro-1H-inden-1-amine
CID 43196442
4,4,5,5-tetramethyl-2-[2-methyl-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140933550
2-chloro-N-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251828
N-(2,2-dimethylcyclobutyl)-2-methylaniline
CID 130532967
4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane
CID 91546607
2-(9H-fluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 148755386
2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 102493581
2-(4-cyclopropyl-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66521522
3-(3-fluoro-2-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313252
N-(5-fluoro-2-methylphenyl)-2,3-dihydro-1H-inden-1-amine
CID 43195451
2-[1-cyclohexyl-3-(2,6-dimethylphenyl)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134821145
tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate
CID 159707939

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of N-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine (CID 140830297) is N-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for N-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for N-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine is Cc1ccccc1NC1CCc2cccc(B3OC(C)(C)C(C)(C)O3)c21.
What is the InChIKey of N-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine?
The InChIKey is XGSKLESSFXPOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BNO2/c1-15-9-6-7-12-18(15)24-19-14-13-16-10-8-11-17(20(16)19)23-25-21(2,3)22(4,5)26-23/h6-12,19,24H,13-14H2,1-5H3.
What are the key properties of N-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine?
N-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine has a molecular weight of 349.28 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 140830297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).