4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-2,4-dien-1-amine

C13H21N3O — CID 139353708

IUPAC4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-2,4-dien-1-amine
SMILESNC1C=CC(N2CCN(C3COC3)CC2)=CC1
InChIInChI=1S/C13H21N3O/c14-11-1-3-12(4-2-11)15-5-7-16(8-6-15)13-9-17-10-13/h1,3-4,11,13H,2,5-10,14H2
InChIKeyJNCSZCVXTIGYOM-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.17
Rot. Bonds2

About 4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-2,4-dien-1-amine

4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-2,4-dien-1-amine (PubChem CID 139353708) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-2,4-dien-1-amine
PubChem CID139353708
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-2,4-dien-1-amine
SMILESNC1C=CC(N2CCN(C3COC3)CC2)=CC1
InChIInChI=1S/C13H21N3O/c14-11-1-3-12(4-2-11)15-5-7-16(8-6-15)13-9-17-10-13/h1,3-4,11,13H,2,5-10,14H2
InChIKeyJNCSZCVXTIGYOM-UHFFFAOYSA-N
XLogP0.17
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-2,4-dien-1-amine (CID 139353708) is 4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-2,4-dien-1-amine is NC1C=CC(N2CCN(C3COC3)CC2)=CC1.
What is the InChIKey of 4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-2,4-dien-1-amine?
The InChIKey is JNCSZCVXTIGYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c14-11-1-3-12(4-2-11)15-5-7-16(8-6-15)13-9-17-10-13/h1,3-4,11,13H,2,5-10,14H2.
What are the key properties of 4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-2,4-dien-1-amine?
4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-2,4-dien-1-amine has a molecular weight of 235.33 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxetan-3-yl)piperazin-1-yl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 139353708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).