4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine

C18H25N3O2 — CID 21451827

IUPAC4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine
SMILESCCN(CC)CCOc1cccc(Oc2ccc(N)c(N)c2)c1
InChIInChI=1S/C18H25N3O2/c1-3-21(4-2)10-11-22-14-6-5-7-15(12-14)23-16-8-9-17(19)18(20)13-16/h5-9,12-13H,3-4,10-11,19-20H2,1-2H3
InChIKeyABGKAXYEHSPVSK-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.36
Rot. Bonds8

About 4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine

4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine (PubChem CID 21451827) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine
PubChem CID21451827
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine
SMILESCCN(CC)CCOc1cccc(Oc2ccc(N)c(N)c2)c1
InChIInChI=1S/C18H25N3O2/c1-3-21(4-2)10-11-22-14-6-5-7-15(12-14)23-16-8-9-17(19)18(20)13-16/h5-9,12-13H,3-4,10-11,19-20H2,1-2H3
InChIKeyABGKAXYEHSPVSK-UHFFFAOYSA-N
XLogP3.36
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine?
The IUPAC name of 4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine (CID 21451827) is 4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine.
What is the SMILES notation for 4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine?
The canonical SMILES for 4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine is CCN(CC)CCOc1cccc(Oc2ccc(N)c(N)c2)c1.
What is the InChIKey of 4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine?
The InChIKey is ABGKAXYEHSPVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-21(4-2)10-11-22-14-6-5-7-15(12-14)23-16-8-9-17(19)18(20)13-16/h5-9,12-13H,3-4,10-11,19-20H2,1-2H3.
What are the key properties of 4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine?
4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine has a molecular weight of 315.42 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine is sourced from PubChem (CID 21451827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).