N-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine

C25H48BNO2 — CID 5374094

IUPACN-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine
SMILESCCCCCCCCCCCCC/C=C/C1OB(CCCC)OCC1N=C(C)C
InChIInChI=1S/C25H48BNO2/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-25-24(27-23(3)4)22-28-26(29-25)21-8-6-2/h19-20,24-25H,5-18,21-22H2,1-4H3/b20-19+
InChIKeyFFYAPLWTCQIXNL-FMQUCBEESA-N
MW405.48 g/mol
LogP7.80
Rot. Bonds17

About N-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine

N-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine (PubChem CID 5374094) has the molecular formula C25H48BNO2 and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine.

Molecular Properties

Compound NameN-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine
PubChem CID5374094
Molecular FormulaC25H48BNO2
Molecular Weight405.48 g/mol
Exact Mass405.38
IUPAC NameN-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine
SMILESCCCCCCCCCCCCC/C=C/C1OB(CCCC)OCC1N=C(C)C
InChIInChI=1S/C25H48BNO2/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-25-24(27-23(3)4)22-28-26(29-25)21-8-6-2/h19-20,24-25H,5-18,21-22H2,1-4H3/b20-19+
InChIKeyFFYAPLWTCQIXNL-FMQUCBEESA-N
XLogP7.80
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 57.80
H-Bond Donors ≤ 50
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine with MolForge

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Related Compounds

2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine
CID 5366254
(Z)-N-[(5S)-2-methyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]tetracos-11-enamide
CID 91749045
4-hept-1-enyloxetan-2-ol
CID 140814520
2-[(E)-undec-1-enyl]-1,3-dioxolane
CID 170873891
2-nonadec-10-enyloxirane
CID 54194145
2-octadec-9-enyloxirane;phosphoric acid
CID 173288867
N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide
CID 139181554
2-(oct-1-enoxymethyl)oxirane
CID 57286562
2-[[(E)-heptadec-1-enoxy]methyl]oxirane
CID 21225255
5-amino-4-[(E)-pentadec-1-enyl]-1,3-dioxan-2-one
CID 18996041
[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 177473200
(E)-nonacos-10-ene
CID 14367300

Frequently Asked Questions

What is the IUPAC name of N-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine?
The IUPAC name of N-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine (CID 5374094) is N-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine.
What is the SMILES notation for N-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine?
The canonical SMILES for N-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine is CCCCCCCCCCCCC/C=C/C1OB(CCCC)OCC1N=C(C)C.
What is the InChIKey of N-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine?
The InChIKey is FFYAPLWTCQIXNL-FMQUCBEESA-N. The full InChI is InChI=1S/C25H48BNO2/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-25-24(27-23(3)4)22-28-26(29-25)21-8-6-2/h19-20,24-25H,5-18,21-22H2,1-4H3/b20-19+.
What are the key properties of N-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine?
N-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine has a molecular weight of 405.48 g/mol, XLogP of 7.80, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine is sourced from PubChem (CID 5374094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).