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

C21H42F2N2 — CID 89204484

IUPACN,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylhex-3-enyl]-2-methylpentane-1,5-diamine
SMILESCCCCNCC(C)CCCN(CCCC)CC(C)/C=C(/F)CCF
InChIInChI=1S/C21H42F2N2/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/h16,19-20,24H,5-15,17-18H2,1-4H3/b21-16+
InChIKeyQYLGVHZIHKAFOI-LTGZKZEYSA-N
MW360.58 g/mol
LogP5.74
Rot. Bonds17

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

N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylhex-3-enyl]-2-methylpentane-1,5-diamine (PubChem CID 89204484) has the molecular formula C21H42F2N2 and a molecular weight of 360.58 g/mol. Its IUPAC name is N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylhex-3-enyl]-2-methylpentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylhex-3-enyl]-2-methylpentane-1,5-diamine
PubChem CID89204484
Molecular FormulaC21H42F2N2
Molecular Weight360.58 g/mol
Exact Mass360.33
IUPAC NameN,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylhex-3-enyl]-2-methylpentane-1,5-diamine
SMILESCCCCNCC(C)CCCN(CCCC)CC(C)/C=C(/F)CCF
InChIInChI=1S/C21H42F2N2/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/h16,19-20,24H,5-15,17-18H2,1-4H3/b21-16+
InChIKeyQYLGVHZIHKAFOI-LTGZKZEYSA-N
XLogP5.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylidenehex-3-enyl]-2-methylpentane-1,5-diamine
CID 89204481
(Z)-5-fluoro-N,N'-dimethyl-N'-(2-methylpentyl)hept-2-ene-1,7-diamine
CID 169880743
(5Z,8Z,11Z,14Z)-N-(2-fluoroethyl)-2-methylicosa-5,8,11,14-tetraen-1-amine
CID 172690307
4-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine
CID 113591698
2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentan-1-amine
CID 114490129
2-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine
CID 114490140
4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentan-1-amine
CID 114490259
N-(2-methylpropyl)-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-amine
CID 114490750
N'-[(E)-6,6-difluoro-5-methylhept-4-enyl]-N-ethyl-N-methyl-2-propan-2-ylpentane-1,5-diamine
CID 144136966
N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-[(E)-2-ethenylpent-2-enyl]-2-fluoro-N',2-dimethylpentane-1,5-diamine
CID 144253718
N,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine
CID 89204377
ethane;N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-[(E)-2-ethenylpent-2-enyl]-2-fluoro-N',2-dimethylpentane-1,5-diamine;propane
CID 144253717

Frequently Asked Questions

What is the IUPAC name of N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylhex-3-enyl]-2-methylpentane-1,5-diamine?
The IUPAC name of N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylhex-3-enyl]-2-methylpentane-1,5-diamine (CID 89204484) is N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylhex-3-enyl]-2-methylpentane-1,5-diamine.
What is the SMILES notation for N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylhex-3-enyl]-2-methylpentane-1,5-diamine?
The canonical SMILES for N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylhex-3-enyl]-2-methylpentane-1,5-diamine is CCCCNCC(C)CCCN(CCCC)CC(C)/C=C(/F)CCF.
What is the InChIKey of N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylhex-3-enyl]-2-methylpentane-1,5-diamine?
The InChIKey is QYLGVHZIHKAFOI-LTGZKZEYSA-N. The full InChI is InChI=1S/C21H42F2N2/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/h16,19-20,24H,5-15,17-18H2,1-4H3/b21-16+.
What are the key properties of N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylhex-3-enyl]-2-methylpentane-1,5-diamine?
N,N'-dibutyl-N'-[(E)-4,6-difluoro-2-methylhex-3-enyl]-2-methylpentane-1,5-diamine has a molecular weight of 360.58 g/mol, XLogP of 5.74, 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-methylhex-3-enyl]-2-methylpentane-1,5-diamine is sourced from PubChem (CID 89204484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).