4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine

C12H19N3O — CID 106750412

IUPAC4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine
SMILESCC(Nc1ccc(N)c(N)c1)C1CCCO1
InChIInChI=1S/C12H19N3O/c1-8(12-3-2-6-16-12)15-9-4-5-10(13)11(14)7-9/h4-5,7-8,12,15H,2-3,6,13-14H2,1H3
InChIKeyZGXUUVVUAIUXCG-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.83
Rot. Bonds3

About 4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine

4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine (PubChem CID 106750412) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine
PubChem CID106750412
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine
SMILESCC(Nc1ccc(N)c(N)c1)C1CCCO1
InChIInChI=1S/C12H19N3O/c1-8(12-3-2-6-16-12)15-9-4-5-10(13)11(14)7-9/h4-5,7-8,12,15H,2-3,6,13-14H2,1H3
InChIKeyZGXUUVVUAIUXCG-UHFFFAOYSA-N
XLogP1.83
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine?
The IUPAC name of 4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine (CID 106750412) is 4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine.
What is the SMILES notation for 4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine?
The canonical SMILES for 4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine is CC(Nc1ccc(N)c(N)c1)C1CCCO1.
What is the InChIKey of 4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine?
The InChIKey is ZGXUUVVUAIUXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-8(12-3-2-6-16-12)15-9-4-5-10(13)11(14)7-9/h4-5,7-8,12,15H,2-3,6,13-14H2,1H3.
What are the key properties of 4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine?
4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine has a molecular weight of 221.30 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine is sourced from PubChem (CID 106750412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).