(2E,4E)-2-N-(2-propan-2-yloxypropyl)hepta-2,4,6-triene-2,5-diamine

C13H24N2O — CID 89073971

IUPAC(2E,4E)-2-N-(2-propan-2-yloxypropyl)hepta-2,4,6-triene-2,5-diamine
SMILESC=C/C(N)=C\C=C(/C)NCC(C)OC(C)C
InChIInChI=1S/C13H24N2O/c1-6-13(14)8-7-11(4)15-9-12(5)16-10(2)3/h6-8,10,12,15H,1,9,14H2,2-5H3/b11-7+,13-8+
InChIKeyMKOSEVFBHYQTLW-ZHSLHGDYSA-N
MW224.35 g/mol
LogP2.32
Rot. Bonds7

About (2E,4E)-2-N-(2-propan-2-yloxypropyl)hepta-2,4,6-triene-2,5-diamine

(2E,4E)-2-N-(2-propan-2-yloxypropyl)hepta-2,4,6-triene-2,5-diamine (PubChem CID 89073971) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is (2E,4E)-2-N-(2-propan-2-yloxypropyl)hepta-2,4,6-triene-2,5-diamine.

Molecular Properties

Compound Name(2E,4E)-2-N-(2-propan-2-yloxypropyl)hepta-2,4,6-triene-2,5-diamine
PubChem CID89073971
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name(2E,4E)-2-N-(2-propan-2-yloxypropyl)hepta-2,4,6-triene-2,5-diamine
SMILESC=C/C(N)=C\C=C(/C)NCC(C)OC(C)C
InChIInChI=1S/C13H24N2O/c1-6-13(14)8-7-11(4)15-9-12(5)16-10(2)3/h6-8,10,12,15H,1,9,14H2,2-5H3/b11-7+,13-8+
InChIKeyMKOSEVFBHYQTLW-ZHSLHGDYSA-N
XLogP2.32
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-N-(2-propan-2-yloxypropyl)hepta-2,4,6-triene-2,5-diamine?
The IUPAC name of (2E,4E)-2-N-(2-propan-2-yloxypropyl)hepta-2,4,6-triene-2,5-diamine (CID 89073971) is (2E,4E)-2-N-(2-propan-2-yloxypropyl)hepta-2,4,6-triene-2,5-diamine.
What is the SMILES notation for (2E,4E)-2-N-(2-propan-2-yloxypropyl)hepta-2,4,6-triene-2,5-diamine?
The canonical SMILES for (2E,4E)-2-N-(2-propan-2-yloxypropyl)hepta-2,4,6-triene-2,5-diamine is C=C/C(N)=C\C=C(/C)NCC(C)OC(C)C.
What is the InChIKey of (2E,4E)-2-N-(2-propan-2-yloxypropyl)hepta-2,4,6-triene-2,5-diamine?
The InChIKey is MKOSEVFBHYQTLW-ZHSLHGDYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-6-13(14)8-7-11(4)15-9-12(5)16-10(2)3/h6-8,10,12,15H,1,9,14H2,2-5H3/b11-7+,13-8+.
What are the key properties of (2E,4E)-2-N-(2-propan-2-yloxypropyl)hepta-2,4,6-triene-2,5-diamine?
(2E,4E)-2-N-(2-propan-2-yloxypropyl)hepta-2,4,6-triene-2,5-diamine has a molecular weight of 224.35 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-N-(2-propan-2-yloxypropyl)hepta-2,4,6-triene-2,5-diamine is sourced from PubChem (CID 89073971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).