N-(3-aminopropyl)-N'-[(E)-1-fluorohex-2-en-3-yl]butane-1,4-diamine

C13H28FN3 — CID 155072623

IUPACN-(3-aminopropyl)-N'-[(E)-1-fluorohex-2-en-3-yl]butane-1,4-diamine
SMILESCCC/C(=C\CF)NCCCCNCCCN
InChIInChI=1S/C13H28FN3/c1-2-6-13(7-8-14)17-12-4-3-10-16-11-5-9-15/h7,16-17H,2-6,8-12,15H2,1H3/b13-7+
InChIKeyCYCKHFSMRGNQMP-NTUHNPAUSA-N
MW245.39 g/mol
LogP1.95
Rot. Bonds12

About N-(3-aminopropyl)-N'-[(E)-1-fluorohex-2-en-3-yl]butane-1,4-diamine

N-(3-aminopropyl)-N'-[(E)-1-fluorohex-2-en-3-yl]butane-1,4-diamine (PubChem CID 155072623) has the molecular formula C13H28FN3 and a molecular weight of 245.39 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-[(E)-1-fluorohex-2-en-3-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN-(3-aminopropyl)-N'-[(E)-1-fluorohex-2-en-3-yl]butane-1,4-diamine
PubChem CID155072623
Molecular FormulaC13H28FN3
Molecular Weight245.39 g/mol
Exact Mass245.23
IUPAC NameN-(3-aminopropyl)-N'-[(E)-1-fluorohex-2-en-3-yl]butane-1,4-diamine
SMILESCCC/C(=C\CF)NCCCCNCCCN
InChIInChI=1S/C13H28FN3/c1-2-6-13(7-8-14)17-12-4-3-10-16-11-5-9-15/h7,16-17H,2-6,8-12,15H2,1H3/b13-7+
InChIKeyCYCKHFSMRGNQMP-NTUHNPAUSA-N
XLogP1.95
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-fluorocyclohexa-1,3-dien-1-amine
CID 70333081
N'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine
CID 89209357
(E)-5-fluoro-N-hex-3-yn-2-ylhex-2-en-3-amine
CID 134504340
(E,4R)-4-fluoro-N-(2-methylpropyl)hept-2-en-2-amine
CID 139324079
N'-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine
CID 142349477
(2E,5E)-6-fluoro-N-propylocta-2,5,7-trien-2-amine
CID 143108367
(Z)-3-fluoro-4-N,4-N-dimethyl-1-N-propylhept-3-ene-1,4-diamine
CID 143779678
3-Fluoro-6-methyl-1,2,3,4-tetrahydropyridine
CID 148008923
N'-[(E)-1-fluorohex-2-en-3-yl]-N-[(3S)-pyrrolidin-3-yl]butane-1,4-diamine
CID 155072621
N-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine
CID 155072707
N'-(4-fluorocyclohexa-1,3-dien-1-yl)-N-propylethane-1,2-diamine
CID 164024673
(3E)-N-ethyl-5-fluorohexa-3,5-dien-3-amine
CID 166923894

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N'-[(E)-1-fluorohex-2-en-3-yl]butane-1,4-diamine?
The IUPAC name of N-(3-aminopropyl)-N'-[(E)-1-fluorohex-2-en-3-yl]butane-1,4-diamine (CID 155072623) is N-(3-aminopropyl)-N'-[(E)-1-fluorohex-2-en-3-yl]butane-1,4-diamine.
What is the SMILES notation for N-(3-aminopropyl)-N'-[(E)-1-fluorohex-2-en-3-yl]butane-1,4-diamine?
The canonical SMILES for N-(3-aminopropyl)-N'-[(E)-1-fluorohex-2-en-3-yl]butane-1,4-diamine is CCC/C(=C\CF)NCCCCNCCCN.
What is the InChIKey of N-(3-aminopropyl)-N'-[(E)-1-fluorohex-2-en-3-yl]butane-1,4-diamine?
The InChIKey is CYCKHFSMRGNQMP-NTUHNPAUSA-N. The full InChI is InChI=1S/C13H28FN3/c1-2-6-13(7-8-14)17-12-4-3-10-16-11-5-9-15/h7,16-17H,2-6,8-12,15H2,1H3/b13-7+.
What are the key properties of N-(3-aminopropyl)-N'-[(E)-1-fluorohex-2-en-3-yl]butane-1,4-diamine?
N-(3-aminopropyl)-N'-[(E)-1-fluorohex-2-en-3-yl]butane-1,4-diamine has a molecular weight of 245.39 g/mol, XLogP of 1.95, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N'-[(E)-1-fluorohex-2-en-3-yl]butane-1,4-diamine is sourced from PubChem (CID 155072623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).