N-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine

C13H26FN3 — CID 155072707

IUPACN-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine
SMILESC=C(F)/C=C(\CCC)NCCCCNCCN
InChIInChI=1S/C13H26FN3/c1-3-6-13(11-12(2)14)17-9-5-4-8-16-10-7-15/h11,16-17H,2-10,15H2,1H3/b13-11+
InChIKeyKGHNTUCHFKUAIP-ACCUITESSA-N
MW243.37 g/mol
LogP2.07
Rot. Bonds11

About N-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine

N-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine (PubChem CID 155072707) has the molecular formula C13H26FN3 and a molecular weight of 243.37 g/mol. Its IUPAC name is N-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine
PubChem CID155072707
Molecular FormulaC13H26FN3
Molecular Weight243.37 g/mol
Exact Mass243.21
IUPAC NameN-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine
SMILESC=C(F)/C=C(\CCC)NCCCCNCCN
InChIInChI=1S/C13H26FN3/c1-3-6-13(11-12(2)14)17-9-5-4-8-16-10-7-15/h11,16-17H,2-10,15H2,1H3/b13-11+
InChIKeyKGHNTUCHFKUAIP-ACCUITESSA-N
XLogP2.07
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine?
The IUPAC name of N-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine (CID 155072707) is N-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine.
What is the SMILES notation for N-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine?
The canonical SMILES for N-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine is C=C(F)/C=C(\CCC)NCCCCNCCN.
What is the InChIKey of N-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine?
The InChIKey is KGHNTUCHFKUAIP-ACCUITESSA-N. The full InChI is InChI=1S/C13H26FN3/c1-3-6-13(11-12(2)14)17-9-5-4-8-16-10-7-15/h11,16-17H,2-10,15H2,1H3/b13-11+.
What are the key properties of N-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine?
N-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine has a molecular weight of 243.37 g/mol, XLogP of 2.07, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N'-[(3E)-2-fluorohepta-1,3-dien-4-yl]butane-1,4-diamine is sourced from PubChem (CID 155072707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).