1-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalen-2-ol

C20H26BNO3 — CID 170815097

IUPAC1-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalen-2-ol
SMILESCNCC(=Cc1c(O)ccc2ccccc12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H26BNO3/c1-19(2)20(3,4)25-21(24-19)15(13-22-5)12-17-16-9-7-6-8-14(16)10-11-18(17)23/h6-12,22-23H,13H2,1-5H3
InChIKeyONENTGNWSZCANN-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.78
Rot. Bonds4

About 1-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalen-2-ol

1-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalen-2-ol (PubChem CID 170815097) has the molecular formula C20H26BNO3 and a molecular weight of 339.24 g/mol. Its IUPAC name is 1-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalen-2-ol
PubChem CID170815097
Molecular FormulaC20H26BNO3
Molecular Weight339.24 g/mol
Exact Mass339.20
IUPAC Name1-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalen-2-ol
SMILESCNCC(=Cc1c(O)ccc2ccccc12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H26BNO3/c1-19(2)20(3,4)25-21(24-19)15(13-22-5)12-17-16-9-7-6-8-14(16)10-11-18(17)23/h6-12,22-23H,13H2,1-5H3
InChIKeyONENTGNWSZCANN-UHFFFAOYSA-N
XLogP3.78
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(2-hydroxynaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813468
3-(2,6-dimethylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814031
3-(2-ethenylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814027
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzene-1,2-diol
CID 170814065
N-[3-(2,6-dihydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807548
2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814328
4-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814076
3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814621
5-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814077
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol
CID 170814991
3-(2-fluoro-6-methoxyphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814366
benzyl N-[3-(2-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813457

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalen-2-ol?
The IUPAC name of 1-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalen-2-ol (CID 170815097) is 1-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalen-2-ol.
What is the SMILES notation for 1-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalen-2-ol?
The canonical SMILES for 1-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalen-2-ol is CNCC(=Cc1c(O)ccc2ccccc12)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalen-2-ol?
The InChIKey is ONENTGNWSZCANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BNO3/c1-19(2)20(3,4)25-21(24-19)15(13-22-5)12-17-16-9-7-6-8-14(16)10-11-18(17)23/h6-12,22-23H,13H2,1-5H3.
What are the key properties of 1-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalen-2-ol?
1-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalen-2-ol has a molecular weight of 339.24 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalen-2-ol is sourced from PubChem (CID 170815097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).