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

C13H21N3O — CID 114115072

IUPAC4-N-[1-(oxan-4-yl)ethyl]benzene-1,2,4-triamine
SMILESCC(Nc1ccc(N)c(N)c1)C1CCOCC1
InChIInChI=1S/C13H21N3O/c1-9(10-4-6-17-7-5-10)16-11-2-3-12(14)13(15)8-11/h2-3,8-10,16H,4-7,14-15H2,1H3
InChIKeyBIXPLMXFRIRJGV-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.08
Rot. Bonds3

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

4-N-[1-(oxan-4-yl)ethyl]benzene-1,2,4-triamine (PubChem CID 114115072) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-N-[1-(oxan-4-yl)ethyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-[1-(oxan-4-yl)ethyl]benzene-1,2,4-triamine
PubChem CID114115072
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-N-[1-(oxan-4-yl)ethyl]benzene-1,2,4-triamine
SMILESCC(Nc1ccc(N)c(N)c1)C1CCOCC1
InChIInChI=1S/C13H21N3O/c1-9(10-4-6-17-7-5-10)16-11-2-3-12(14)13(15)8-11/h2-3,8-10,16H,4-7,14-15H2,1H3
InChIKeyBIXPLMXFRIRJGV-UHFFFAOYSA-N
XLogP2.08
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[1-(oxan-4-yl)ethylamino]benzamide
CID 114115332
4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine
CID 106750412
4-N-(oxan-4-yl)benzene-1,2,4-triamine
CID 106750455
3-iodo-N-[1-(oxan-4-yl)ethyl]aniline
CID 115928305
6-N-[1-(oxan-4-yl)ethyl]pyridine-2,3,6-triamine
CID 114115082
4-bromo-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine
CID 89287580
2-chloro-N-[1-(oxan-4-yl)ethyl]pyridin-4-amine
CID 103768427
1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine
CID 106748983
3-morpholin-4-yl-N-[1-(oxan-4-yl)ethyl]aniline
CID 75497897
1-[2-amino-5-(1-cyclopentylethylamino)phenyl]ethanone
CID 104612853
1-[2-amino-4-(1-cyclopentylethylamino)phenyl]ethanone
CID 104528885
4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine
CID 114115081

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(oxan-4-yl)ethyl]benzene-1,2,4-triamine?
The IUPAC name of 4-N-[1-(oxan-4-yl)ethyl]benzene-1,2,4-triamine (CID 114115072) is 4-N-[1-(oxan-4-yl)ethyl]benzene-1,2,4-triamine.
What is the SMILES notation for 4-N-[1-(oxan-4-yl)ethyl]benzene-1,2,4-triamine?
The canonical SMILES for 4-N-[1-(oxan-4-yl)ethyl]benzene-1,2,4-triamine is CC(Nc1ccc(N)c(N)c1)C1CCOCC1.
What is the InChIKey of 4-N-[1-(oxan-4-yl)ethyl]benzene-1,2,4-triamine?
The InChIKey is BIXPLMXFRIRJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-9(10-4-6-17-7-5-10)16-11-2-3-12(14)13(15)8-11/h2-3,8-10,16H,4-7,14-15H2,1H3.
What are the key properties of 4-N-[1-(oxan-4-yl)ethyl]benzene-1,2,4-triamine?
4-N-[1-(oxan-4-yl)ethyl]benzene-1,2,4-triamine has a molecular weight of 235.33 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(oxan-4-yl)ethyl]benzene-1,2,4-triamine is sourced from PubChem (CID 114115072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).