N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxymethyl]hexan-1-amine

C19H33BN2O3 — CID 174018954

IUPACN-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxymethyl]hexan-1-amine
SMILESCCCC(CCNC)COc1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H33BN2O3/c1-7-8-15(9-10-21-6)14-23-17-11-16(12-22-13-17)20-24-18(2,3)19(4,5)25-20/h11-13,15,21H,7-10,14H2,1-6H3
InChIKeyZEYIVFVJBBDJCJ-UHFFFAOYSA-N
MW348.30 g/mol
LogP2.79
Rot. Bonds9

About N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxymethyl]hexan-1-amine

N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxymethyl]hexan-1-amine (PubChem CID 174018954) has the molecular formula C19H33BN2O3 and a molecular weight of 348.30 g/mol. Its IUPAC name is N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxymethyl]hexan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxymethyl]hexan-1-amine
PubChem CID174018954
Molecular FormulaC19H33BN2O3
Molecular Weight348.30 g/mol
Exact Mass348.26
IUPAC NameN-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxymethyl]hexan-1-amine
SMILESCCCC(CCNC)COc1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H33BN2O3/c1-7-8-15(9-10-21-6)14-23-17-11-16(12-22-13-17)20-24-18(2,3)19(4,5)25-20/h11-13,15,21H,7-10,14H2,1-6H3
InChIKeyZEYIVFVJBBDJCJ-UHFFFAOYSA-N
XLogP2.79
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-pentoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 79662779
4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol
CID 171891256
3-(2-methylidenebutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 79662775
3-pent-4-enoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 79662771
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine
CID 177245514
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-ol
CID 59217675
N-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine
CID 70868332
N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine
CID 145274926
N-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetamide
CID 59619737
2-methyl-N-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
CID 168678105
hexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate
CID 123932065
2-[(5-bromo-3-pyridinyl)oxymethyl]pentane-1-sulfonamide
CID 65013023

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxymethyl]hexan-1-amine?
The IUPAC name of N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxymethyl]hexan-1-amine (CID 174018954) is N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxymethyl]hexan-1-amine.
What is the SMILES notation for N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxymethyl]hexan-1-amine?
The canonical SMILES for N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxymethyl]hexan-1-amine is CCCC(CCNC)COc1cncc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxymethyl]hexan-1-amine?
The InChIKey is ZEYIVFVJBBDJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33BN2O3/c1-7-8-15(9-10-21-6)14-23-17-11-16(12-22-13-17)20-24-18(2,3)19(4,5)25-20/h11-13,15,21H,7-10,14H2,1-6H3.
What are the key properties of N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxymethyl]hexan-1-amine?
N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxymethyl]hexan-1-amine has a molecular weight of 348.30 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxymethyl]hexan-1-amine is sourced from PubChem (CID 174018954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).