N-ethyl-2-methyl-4-pentadecyl-1,3,2-dioxaborinan-5-amine

C21H44BNO2 — CID 631818

IUPACN-ethyl-2-methyl-4-pentadecyl-1,3,2-dioxaborinan-5-amine
SMILESCCCCCCCCCCCCCCCC1OB(C)OCC1NCC
InChIInChI=1S/C21H44BNO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-20(23-5-2)19-24-22(3)25-21/h20-21,23H,4-19H2,1-3H3
InChIKeyBQWISLREOFIVBY-UHFFFAOYSA-N
MW353.40 g/mol
LogP5.98
Rot. Bonds16

About N-ethyl-2-methyl-4-pentadecyl-1,3,2-dioxaborinan-5-amine

N-ethyl-2-methyl-4-pentadecyl-1,3,2-dioxaborinan-5-amine (PubChem CID 631818) has the molecular formula C21H44BNO2 and a molecular weight of 353.40 g/mol. Its IUPAC name is N-ethyl-2-methyl-4-pentadecyl-1,3,2-dioxaborinan-5-amine.

Molecular Properties

Compound NameN-ethyl-2-methyl-4-pentadecyl-1,3,2-dioxaborinan-5-amine
PubChem CID631818
Molecular FormulaC21H44BNO2
Molecular Weight353.40 g/mol
Exact Mass353.35
IUPAC NameN-ethyl-2-methyl-4-pentadecyl-1,3,2-dioxaborinan-5-amine
SMILESCCCCCCCCCCCCCCCC1OB(C)OCC1NCC
InChIInChI=1S/C21H44BNO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-20(23-5-2)19-24-22(3)25-21/h20-21,23H,4-19H2,1-3H3
InChIKeyBQWISLREOFIVBY-UHFFFAOYSA-N
XLogP5.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.40
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-octylcyclopentan-1-amine
CID 63399748
3-dodecyl-N-ethyl-2-methylcyclopentan-1-amine
CID 64908774
2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine
CID 5366254
N-ethyl-2-methyl-3-pentylcyclopentan-1-amine
CID 64907904
2-tetradecyloxirane
CID 23741
(2R)-2-octadecyloxirane
CID 98043533
2-hexadecyloxirane;tetradecane
CID 174899291
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-tetratetracontyloxirane
CID 102093754
2-decyl-N,4-diethylcyclohexan-1-amine
CID 63403278

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-4-pentadecyl-1,3,2-dioxaborinan-5-amine?
The IUPAC name of N-ethyl-2-methyl-4-pentadecyl-1,3,2-dioxaborinan-5-amine (CID 631818) is N-ethyl-2-methyl-4-pentadecyl-1,3,2-dioxaborinan-5-amine.
What is the SMILES notation for N-ethyl-2-methyl-4-pentadecyl-1,3,2-dioxaborinan-5-amine?
The canonical SMILES for N-ethyl-2-methyl-4-pentadecyl-1,3,2-dioxaborinan-5-amine is CCCCCCCCCCCCCCCC1OB(C)OCC1NCC.
What is the InChIKey of N-ethyl-2-methyl-4-pentadecyl-1,3,2-dioxaborinan-5-amine?
The InChIKey is BQWISLREOFIVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44BNO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-20(23-5-2)19-24-22(3)25-21/h20-21,23H,4-19H2,1-3H3.
What are the key properties of N-ethyl-2-methyl-4-pentadecyl-1,3,2-dioxaborinan-5-amine?
N-ethyl-2-methyl-4-pentadecyl-1,3,2-dioxaborinan-5-amine has a molecular weight of 353.40 g/mol, XLogP of 5.98, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-4-pentadecyl-1,3,2-dioxaborinan-5-amine is sourced from PubChem (CID 631818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).