2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine

C23H26BNO2 — CID 154712991

IUPAC2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
SMILESCc1ccc(-c2c(B3OC(C)(C)C(C)(C)O3)cc3ccccc3c2N)cc1
InChIInChI=1S/C23H26BNO2/c1-15-10-12-16(13-11-15)20-19(24-26-22(2,3)23(4,5)27-24)14-17-8-6-7-9-18(17)21(20)25/h6-14H,25H2,1-5H3
InChIKeyUVDOKSZKYCQEEF-UHFFFAOYSA-N
MW359.28 g/mol
LogP4.70
Rot. Bonds2

About 2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine

2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine (PubChem CID 154712991) has the molecular formula C23H26BNO2 and a molecular weight of 359.28 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
PubChem CID154712991
Molecular FormulaC23H26BNO2
Molecular Weight359.28 g/mol
Exact Mass359.21
IUPAC Name2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
SMILESCc1ccc(-c2c(B3OC(C)(C)C(C)(C)O3)cc3ccccc3c2N)cc1
InChIInChI=1S/C23H26BNO2/c1-15-10-12-16(13-11-15)20-19(24-26-22(2,3)23(4,5)27-24)14-17-8-6-7-9-18(17)21(20)25/h6-14H,25H2,1-5H3
InChIKeyUVDOKSZKYCQEEF-UHFFFAOYSA-N
XLogP4.70
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 54.70
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

4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane
CID 58836110
4,4,5,5-tetramethyl-2-(3-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 130141546
4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane
CID 59523750
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 131742642
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-amine
CID 142543722
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde
CID 167741454
4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 140877116
2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine
CID 140793140
4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 176598740
2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 130141589
2-phenanthren-9-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 140796996
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyridine
CID 140786202

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
The IUPAC name of 2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine (CID 154712991) is 2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine.
What is the SMILES notation for 2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
The canonical SMILES for 2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine is Cc1ccc(-c2c(B3OC(C)(C)C(C)(C)O3)cc3ccccc3c2N)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
The InChIKey is UVDOKSZKYCQEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BNO2/c1-15-10-12-16(13-11-15)20-19(24-26-22(2,3)23(4,5)27-24)14-17-8-6-7-9-18(17)21(20)25/h6-14H,25H2,1-5H3.
What are the key properties of 2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine?
2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine has a molecular weight of 359.28 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine is sourced from PubChem (CID 154712991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).