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

C20H27BN2O2 — CID 68793134

IUPACN,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine
SMILESCN(C)Cc1cccc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)c1
InChIInChI=1S/C20H27BN2O2/c1-19(2)20(3,4)25-21(24-19)18-11-17(12-22-13-18)16-9-7-8-15(10-16)14-23(5)6/h7-13H,14H2,1-6H3
InChIKeyMYQACUOVLYIPTF-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.11
Rot. Bonds4

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

N,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine (PubChem CID 68793134) has the molecular formula C20H27BN2O2 and a molecular weight of 338.26 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine
PubChem CID68793134
Molecular FormulaC20H27BN2O2
Molecular Weight338.26 g/mol
Exact Mass338.22
IUPAC NameN,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine
SMILESCN(C)Cc1cccc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)c1
InChIInChI=1S/C20H27BN2O2/c1-19(2)20(3,4)25-21(24-19)18-11-17(12-22-13-18)16-9-7-8-15(10-16)14-23(5)6/h7-13H,14H2,1-6H3
InChIKeyMYQACUOVLYIPTF-UHFFFAOYSA-N
XLogP3.11
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.11
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-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine?
The IUPAC name of N,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine (CID 68793134) is N,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine is CN(C)Cc1cccc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)c1.
What is the InChIKey of N,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine?
The InChIKey is MYQACUOVLYIPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN2O2/c1-19(2)20(3,4)25-21(24-19)18-11-17(12-22-13-18)16-9-7-8-15(10-16)14-23(5)6/h7-13H,14H2,1-6H3.
What are the key properties of N,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine?
N,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine has a molecular weight of 338.26 g/mol, XLogP of 3.11, 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-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine is sourced from PubChem (CID 68793134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).