N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine

C21H40F2N2 — CID 89204481

IUPACN,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine
SMILESC=C(/C=C(/F)CCF)CN(CCCC)CCCC(C)CNCCCC
InChIInChI=1S/C21H40F2N2/c1-5-7-13-24-17-19(3)10-9-15-25(14-8-6-2)18-20(4)16-21(23)11-12-22/h16,19,24H,4-15,17-18H2,1-3H3/b21-16+
InChIKeyOPPMNQPNUBESEY-LTGZKZEYSA-N
MW358.56 g/mol
LogP5.66
Rot. Bonds17

About N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine

N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine (PubChem CID 89204481) has the molecular formula C21H40F2N2 and a molecular weight of 358.56 g/mol. Its IUPAC name is N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine
PubChem CID89204481
Molecular FormulaC21H40F2N2
Molecular Weight358.56 g/mol
Exact Mass358.32
IUPAC NameN,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine
SMILESC=C(/C=C(/F)CCF)CN(CCCC)CCCC(C)CNCCCC
InChIInChI=1S/C21H40F2N2/c1-5-7-13-24-17-19(3)10-9-15-25(14-8-6-2)18-20(4)16-21(23)11-12-22/h16,19,24H,4-15,17-18H2,1-3H3/b21-16+
InChIKeyOPPMNQPNUBESEY-LTGZKZEYSA-N
XLogP5.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.56
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine?
The IUPAC name of N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine (CID 89204481) is N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine.
What is the SMILES notation for N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine?
The canonical SMILES for N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine is C=C(/C=C(/F)CCF)CN(CCCC)CCCC(C)CNCCCC.
What is the InChIKey of N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine?
The InChIKey is OPPMNQPNUBESEY-LTGZKZEYSA-N. The full InChI is InChI=1S/C21H40F2N2/c1-5-7-13-24-17-19(3)10-9-15-25(14-8-6-2)18-20(4)16-21(23)11-12-22/h16,19,24H,4-15,17-18H2,1-3H3/b21-16+.
What are the key properties of N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine?
N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine has a molecular weight of 358.56 g/mol, XLogP of 5.66, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine is sourced from PubChem (CID 89204481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).