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

C28H36BNO2 — CID 174310693

IUPAC3-methyl-N-[2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]naphthalen-2-amine
SMILESCCC(C)C(Nc1cc2ccccc2cc1C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C28H36BNO2/c1-8-19(2)26(30-25-18-23-12-10-9-11-22(23)17-20(25)3)21-13-15-24(16-14-21)29-31-27(4,5)28(6,7)32-29/h9-19,26,30H,8H2,1-7H3
InChIKeyVQLKPQAIXVJWRJ-UHFFFAOYSA-N
MW429.41 g/mol
LogP6.65
Rot. Bonds6

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

3-methyl-N-[2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]naphthalen-2-amine (PubChem CID 174310693) has the molecular formula C28H36BNO2 and a molecular weight of 429.41 g/mol. Its IUPAC name is 3-methyl-N-[2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]naphthalen-2-amine.

Molecular Properties

Compound Name3-methyl-N-[2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]naphthalen-2-amine
PubChem CID174310693
Molecular FormulaC28H36BNO2
Molecular Weight429.41 g/mol
Exact Mass429.28
IUPAC Name3-methyl-N-[2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]naphthalen-2-amine
SMILESCCC(C)C(Nc1cc2ccccc2cc1C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C28H36BNO2/c1-8-19(2)26(30-25-18-23-12-10-9-11-22(23)17-20(25)3)21-13-15-24(16-14-21)29-31-27(4,5)28(6,7)32-29/h9-19,26,30H,8H2,1-7H3
InChIKeyVQLKPQAIXVJWRJ-UHFFFAOYSA-N
XLogP6.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.41
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]naphthalen-2-amine?
The IUPAC name of 3-methyl-N-[2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]naphthalen-2-amine (CID 174310693) is 3-methyl-N-[2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]naphthalen-2-amine.
What is the SMILES notation for 3-methyl-N-[2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]naphthalen-2-amine?
The canonical SMILES for 3-methyl-N-[2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]naphthalen-2-amine is CCC(C)C(Nc1cc2ccccc2cc1C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 3-methyl-N-[2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]naphthalen-2-amine?
The InChIKey is VQLKPQAIXVJWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BNO2/c1-8-19(2)26(30-25-18-23-12-10-9-11-22(23)17-20(25)3)21-13-15-24(16-14-21)29-31-27(4,5)28(6,7)32-29/h9-19,26,30H,8H2,1-7H3.
What are the key properties of 3-methyl-N-[2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]naphthalen-2-amine?
3-methyl-N-[2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]naphthalen-2-amine has a molecular weight of 429.41 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]naphthalen-2-amine is sourced from PubChem (CID 174310693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).