1-(3-aminopropyl)-4-hexa-2,4-dien-2-ylpiperidine-4-carbonitrile

C15H25N3 — CID 72584220

IUPAC1-(3-aminopropyl)-4-hexa-2,4-dien-2-ylpiperidine-4-carbonitrile
SMILESCC=CC=C(C)C1(C#N)CCN(CCCN)CC1
InChIInChI=1S/C15H25N3/c1-3-4-6-14(2)15(13-17)7-11-18(12-8-15)10-5-9-16/h3-4,6H,5,7-12,16H2,1-2H3
InChIKeyJERNIYHAYSIJEI-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.46
Rot. Bonds5

About 1-(3-aminopropyl)-4-hexa-2,4-dien-2-ylpiperidine-4-carbonitrile

1-(3-aminopropyl)-4-hexa-2,4-dien-2-ylpiperidine-4-carbonitrile (PubChem CID 72584220) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 1-(3-aminopropyl)-4-hexa-2,4-dien-2-ylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(3-aminopropyl)-4-hexa-2,4-dien-2-ylpiperidine-4-carbonitrile
PubChem CID72584220
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name1-(3-aminopropyl)-4-hexa-2,4-dien-2-ylpiperidine-4-carbonitrile
SMILESCC=CC=C(C)C1(C#N)CCN(CCCN)CC1
InChIInChI=1S/C15H25N3/c1-3-4-6-14(2)15(13-17)7-11-18(12-8-15)10-5-9-16/h3-4,6H,5,7-12,16H2,1-2H3
InChIKeyJERNIYHAYSIJEI-UHFFFAOYSA-N
XLogP2.46
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
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 1-(3-aminopropyl)-4-hexa-2,4-dien-2-ylpiperidine-4-carbonitrile?
The IUPAC name of 1-(3-aminopropyl)-4-hexa-2,4-dien-2-ylpiperidine-4-carbonitrile (CID 72584220) is 1-(3-aminopropyl)-4-hexa-2,4-dien-2-ylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(3-aminopropyl)-4-hexa-2,4-dien-2-ylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(3-aminopropyl)-4-hexa-2,4-dien-2-ylpiperidine-4-carbonitrile is CC=CC=C(C)C1(C#N)CCN(CCCN)CC1.
What is the InChIKey of 1-(3-aminopropyl)-4-hexa-2,4-dien-2-ylpiperidine-4-carbonitrile?
The InChIKey is JERNIYHAYSIJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-3-4-6-14(2)15(13-17)7-11-18(12-8-15)10-5-9-16/h3-4,6H,5,7-12,16H2,1-2H3.
What are the key properties of 1-(3-aminopropyl)-4-hexa-2,4-dien-2-ylpiperidine-4-carbonitrile?
1-(3-aminopropyl)-4-hexa-2,4-dien-2-ylpiperidine-4-carbonitrile has a molecular weight of 247.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-4-hexa-2,4-dien-2-ylpiperidine-4-carbonitrile is sourced from PubChem (CID 72584220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).