5-propan-2-yloxy-3-[2-(propylamino)ethyl]cyclopenta-1,4-dien-1-amine

C13H24N2O — CID 139323439

IUPAC5-propan-2-yloxy-3-[2-(propylamino)ethyl]cyclopenta-1,4-dien-1-amine
SMILESCCCNCCC1C=C(N)C(OC(C)C)=C1
InChIInChI=1S/C13H24N2O/c1-4-6-15-7-5-11-8-12(14)13(9-11)16-10(2)3/h8-11,15H,4-7,14H2,1-3H3
InChIKeyJMSBWIMDRILOAH-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.16
Rot. Bonds7

About 5-propan-2-yloxy-3-[2-(propylamino)ethyl]cyclopenta-1,4-dien-1-amine

5-propan-2-yloxy-3-[2-(propylamino)ethyl]cyclopenta-1,4-dien-1-amine (PubChem CID 139323439) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 5-propan-2-yloxy-3-[2-(propylamino)ethyl]cyclopenta-1,4-dien-1-amine.

Molecular Properties

Compound Name5-propan-2-yloxy-3-[2-(propylamino)ethyl]cyclopenta-1,4-dien-1-amine
PubChem CID139323439
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name5-propan-2-yloxy-3-[2-(propylamino)ethyl]cyclopenta-1,4-dien-1-amine
SMILESCCCNCCC1C=C(N)C(OC(C)C)=C1
InChIInChI=1S/C13H24N2O/c1-4-6-15-7-5-11-8-12(14)13(9-11)16-10(2)3/h8-11,15H,4-7,14H2,1-3H3
InChIKeyJMSBWIMDRILOAH-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yloxy-3-[2-(propylamino)ethyl]cyclopenta-1,4-dien-1-amine?
The IUPAC name of 5-propan-2-yloxy-3-[2-(propylamino)ethyl]cyclopenta-1,4-dien-1-amine (CID 139323439) is 5-propan-2-yloxy-3-[2-(propylamino)ethyl]cyclopenta-1,4-dien-1-amine.
What is the SMILES notation for 5-propan-2-yloxy-3-[2-(propylamino)ethyl]cyclopenta-1,4-dien-1-amine?
The canonical SMILES for 5-propan-2-yloxy-3-[2-(propylamino)ethyl]cyclopenta-1,4-dien-1-amine is CCCNCCC1C=C(N)C(OC(C)C)=C1.
What is the InChIKey of 5-propan-2-yloxy-3-[2-(propylamino)ethyl]cyclopenta-1,4-dien-1-amine?
The InChIKey is JMSBWIMDRILOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-4-6-15-7-5-11-8-12(14)13(9-11)16-10(2)3/h8-11,15H,4-7,14H2,1-3H3.
What are the key properties of 5-propan-2-yloxy-3-[2-(propylamino)ethyl]cyclopenta-1,4-dien-1-amine?
5-propan-2-yloxy-3-[2-(propylamino)ethyl]cyclopenta-1,4-dien-1-amine has a molecular weight of 224.35 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yloxy-3-[2-(propylamino)ethyl]cyclopenta-1,4-dien-1-amine is sourced from PubChem (CID 139323439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).