2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine

C22H24BNO2 — CID 141403046

IUPAC2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine
SMILESCC1(C)OB(c2ccc(-c3ccc4ccccc4c3N)cc2)OC1(C)C
InChIInChI=1S/C22H24BNO2/c1-21(2)22(3,4)26-23(25-21)17-12-9-16(10-13-17)19-14-11-15-7-5-6-8-18(15)20(19)24/h5-14H,24H2,1-4H3
InChIKeyIIFMKUNUQNWLDQ-UHFFFAOYSA-N
MW345.25 g/mol
LogP4.39
Rot. Bonds2

About 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine (PubChem CID 141403046) has the molecular formula C22H24BNO2 and a molecular weight of 345.25 g/mol. Its IUPAC name is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine.

Molecular Properties

Compound Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine
PubChem CID141403046
Molecular FormulaC22H24BNO2
Molecular Weight345.25 g/mol
Exact Mass345.19
IUPAC Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine
SMILESCC1(C)OB(c2ccc(-c3ccc4ccccc4c3N)cc2)OC1(C)C
InChIInChI=1S/C22H24BNO2/c1-21(2)22(3,4)26-23(25-21)17-12-9-16(10-13-17)19-14-11-15-7-5-6-8-18(15)20(19)24/h5-14H,24H2,1-4H3
InChIKeyIIFMKUNUQNWLDQ-UHFFFAOYSA-N
XLogP4.39
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-Aminoanthracene
CID 13069
3,3'-Dimethyl(1,1'-binaphthalene)-4,4'-diamine
CID 83166
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
CID 53217195
2-Benzylnaphthalen-1-amine;hydrochloride
CID 45261779
2-Methyl-1-anthracenamine
CID 15716470
2-Phenylnaphthalen-1-amine
CID 300729
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-amine
CID 58315915
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
CID 139270028
7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
CID 162526804
Benz(a)anthracen-7-amine
CID 75422
5-Naphthacenamine
CID 88593901
4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-amine
CID 125452599

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine?
The IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine (CID 141403046) is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine.
What is the SMILES notation for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine?
The canonical SMILES for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine is CC1(C)OB(c2ccc(-c3ccc4ccccc4c3N)cc2)OC1(C)C.
What is the InChIKey of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine?
The InChIKey is IIFMKUNUQNWLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BNO2/c1-21(2)22(3,4)26-23(25-21)17-12-9-16(10-13-17)19-14-11-15-7-5-6-8-18(15)20(19)24/h5-14H,24H2,1-4H3.
What are the key properties of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine?
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine has a molecular weight of 345.25 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-amine is sourced from PubChem (CID 141403046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).