4-[(1E)-2-aminobuta-1,3-dienyl]cyclohex-3-ene-1,3-diamine

C10H17N3 — CID 89230751

IUPAC4-[(1E)-2-aminobuta-1,3-dienyl]cyclohex-3-ene-1,3-diamine
SMILESC=C/C(N)=C\C1=C(N)CC(N)CC1
InChIInChI=1S/C10H17N3/c1-2-8(11)5-7-3-4-9(12)6-10(7)13/h2,5,9H,1,3-4,6,11-13H2/b8-5+
InChIKeyAMTZDJHUOALVHK-VMPITWQZSA-N
MW179.27 g/mol
LogP0.74
Rot. Bonds2

About 4-[(1E)-2-aminobuta-1,3-dienyl]cyclohex-3-ene-1,3-diamine

4-[(1E)-2-aminobuta-1,3-dienyl]cyclohex-3-ene-1,3-diamine (PubChem CID 89230751) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 4-[(1E)-2-aminobuta-1,3-dienyl]cyclohex-3-ene-1,3-diamine.

Molecular Properties

Compound Name4-[(1E)-2-aminobuta-1,3-dienyl]cyclohex-3-ene-1,3-diamine
PubChem CID89230751
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name4-[(1E)-2-aminobuta-1,3-dienyl]cyclohex-3-ene-1,3-diamine
SMILESC=C/C(N)=C\C1=C(N)CC(N)CC1
InChIInChI=1S/C10H17N3/c1-2-8(11)5-7-3-4-9(12)6-10(7)13/h2,5,9H,1,3-4,6,11-13H2/b8-5+
InChIKeyAMTZDJHUOALVHK-VMPITWQZSA-N
XLogP0.74
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 50.74
H-Bond Donors ≤ 53
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 4-[(1E)-2-aminobuta-1,3-dienyl]cyclohex-3-ene-1,3-diamine?
The IUPAC name of 4-[(1E)-2-aminobuta-1,3-dienyl]cyclohex-3-ene-1,3-diamine (CID 89230751) is 4-[(1E)-2-aminobuta-1,3-dienyl]cyclohex-3-ene-1,3-diamine.
What is the SMILES notation for 4-[(1E)-2-aminobuta-1,3-dienyl]cyclohex-3-ene-1,3-diamine?
The canonical SMILES for 4-[(1E)-2-aminobuta-1,3-dienyl]cyclohex-3-ene-1,3-diamine is C=C/C(N)=C\C1=C(N)CC(N)CC1.
What is the InChIKey of 4-[(1E)-2-aminobuta-1,3-dienyl]cyclohex-3-ene-1,3-diamine?
The InChIKey is AMTZDJHUOALVHK-VMPITWQZSA-N. The full InChI is InChI=1S/C10H17N3/c1-2-8(11)5-7-3-4-9(12)6-10(7)13/h2,5,9H,1,3-4,6,11-13H2/b8-5+.
What are the key properties of 4-[(1E)-2-aminobuta-1,3-dienyl]cyclohex-3-ene-1,3-diamine?
4-[(1E)-2-aminobuta-1,3-dienyl]cyclohex-3-ene-1,3-diamine has a molecular weight of 179.27 g/mol, XLogP of 0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-2-aminobuta-1,3-dienyl]cyclohex-3-ene-1,3-diamine is sourced from PubChem (CID 89230751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).