N,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine

C19H30BNO3 — CID 164873222

IUPACN,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCN(C)Cc1cc(C2CCOC2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H30BNO3/c1-18(2)19(3,4)24-20(23-18)17-8-7-14(15-9-10-22-13-15)11-16(17)12-21(5)6/h7-8,11,15H,9-10,12-13H2,1-6H3
InChIKeyOJRDKPXGWKLQJX-UHFFFAOYSA-N
MW331.27 g/mol
LogP2.55
Rot. Bonds4

About N,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine

N,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (PubChem CID 164873222) has the molecular formula C19H30BNO3 and a molecular weight of 331.27 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
PubChem CID164873222
Molecular FormulaC19H30BNO3
Molecular Weight331.27 g/mol
Exact Mass331.23
IUPAC NameN,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCN(C)Cc1cc(C2CCOC2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H30BNO3/c1-18(2)19(3,4)24-20(23-18)17-8-7-14(15-9-10-22-13-15)11-16(17)12-21(5)6/h7-8,11,15H,9-10,12-13H2,1-6H3
InChIKeyOJRDKPXGWKLQJX-UHFFFAOYSA-N
XLogP2.55
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The IUPAC name of N,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (CID 164873222) is N,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is CN(C)Cc1cc(C2CCOC2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The InChIKey is OJRDKPXGWKLQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO3/c1-18(2)19(3,4)24-20(23-18)17-8-7-14(15-9-10-22-13-15)11-16(17)12-21(5)6/h7-8,11,15H,9-10,12-13H2,1-6H3.
What are the key properties of N,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
N,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine has a molecular weight of 331.27 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is sourced from PubChem (CID 164873222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).