2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine

C24H48BNO2 — CID 5366254

IUPAC2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine
SMILESCCCCCCCCCCCCC/C=C/C1OB(CCCC)OCC1NCC
InChIInChI=1S/C24H48BNO2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-24-23(26-6-3)22-27-25(28-24)21-8-5-2/h19-20,23-24,26H,4-18,21-22H2,1-3H3/b20-19+
InChIKeyCERUNFYWQGUOLX-FMQUCBEESA-N
MW393.47 g/mol
LogP6.93
Rot. Bonds18

About 2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine

2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine (PubChem CID 5366254) has the molecular formula C24H48BNO2 and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine.

Molecular Properties

Compound Name2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine
PubChem CID5366254
Molecular FormulaC24H48BNO2
Molecular Weight393.47 g/mol
Exact Mass393.38
IUPAC Name2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine
SMILESCCCCCCCCCCCCC/C=C/C1OB(CCCC)OCC1NCC
InChIInChI=1S/C24H48BNO2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-24-23(26-6-3)22-27-25(28-24)21-8-5-2/h19-20,23-24,26H,4-18,21-22H2,1-3H3/b20-19+
InChIKeyCERUNFYWQGUOLX-FMQUCBEESA-N
XLogP6.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.47
LogP ≤ 56.93
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine
CID 5374094
(Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide
CID 91749045
N-ethyl-2-methyl-4-pentadecyl-1,3,2-dioxaborinan-5-amine
CID 631818
docos-5-ene
CID 54227700
nonadec-5-ene
CID 543596
2-nonadec-10-enyloxirane
CID 54194145
2-[(E)-undec-1-enyl]-1,3-dioxolane
CID 170873891
N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide
CID 139181554
N-[(Z)-octadec-9-enyl]oxiran-2-amine
CID 87359514
5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one
CID 18996041
heptadeca-5,9-diene
CID 123203573
(5E,9E)-nonacosa-5,9-diene
CID 56936191

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine?
The IUPAC name of 2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine (CID 5366254) is 2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine.
What is the SMILES notation for 2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine?
The canonical SMILES for 2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine is CCCCCCCCCCCCC/C=C/C1OB(CCCC)OCC1NCC.
What is the InChIKey of 2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine?
The InChIKey is CERUNFYWQGUOLX-FMQUCBEESA-N. The full InChI is InChI=1S/C24H48BNO2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-24-23(26-6-3)22-27-25(28-24)21-8-5-2/h19-20,23-24,26H,4-18,21-22H2,1-3H3/b20-19+.
What are the key properties of 2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine?
2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine has a molecular weight of 393.47 g/mol, XLogP of 6.93, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine is sourced from PubChem (CID 5366254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).