4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine

C16H22N4O2 — CID 20551654

IUPAC4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
SMILESCC(COc1ccc(N)cc1N)COc1ccc(N)cc1N
InChIInChI=1S/C16H22N4O2/c1-10(8-21-15-4-2-11(17)6-13(15)19)9-22-16-5-3-12(18)7-14(16)20/h2-7,10H,8-9,17-20H2,1H3
InChIKeyWZDFXEDFVRDIFA-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.11
Rot. Bonds6

About 4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine

4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine (PubChem CID 20551654) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
PubChem CID20551654
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
SMILESCC(COc1ccc(N)cc1N)COc1ccc(N)cc1N
InChIInChI=1S/C16H22N4O2/c1-10(8-21-15-4-2-11(17)6-13(15)19)9-22-16-5-3-12(18)7-14(16)20/h2-7,10H,8-9,17-20H2,1H3
InChIKeyWZDFXEDFVRDIFA-UHFFFAOYSA-N
XLogP2.11
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine
CID 20551659
2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine
CID 70541504
4-[(2,4-diaminophenoxy)methoxy]benzene-1,3-diamine
CID 15801088
1-amino-3-(2,4-diaminophenoxy)propan-2-ol
CID 19835524
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226
4-propoxybenzene-1,3-diamine
CID 69462115
2,3-bis(2,4-diaminophenoxy)propan-1-ol;tetrahydrochloride
CID 20510277
[3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide
CID 141054164
[3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride
CID 141054171
5-methoxy-2-(2-methylbutoxy)aniline
CID 62103254
3-iodo-4-(2-methylpentoxy)aniline
CID 103282911
5-methoxy-2-(2-methylpentoxy)aniline
CID 62266736

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine?
The IUPAC name of 4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine (CID 20551654) is 4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine.
What is the SMILES notation for 4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine?
The canonical SMILES for 4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine is CC(COc1ccc(N)cc1N)COc1ccc(N)cc1N.
What is the InChIKey of 4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine?
The InChIKey is WZDFXEDFVRDIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-10(8-21-15-4-2-11(17)6-13(15)19)9-22-16-5-3-12(18)7-14(16)20/h2-7,10H,8-9,17-20H2,1H3.
What are the key properties of 4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine?
4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine has a molecular weight of 302.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine is sourced from PubChem (CID 20551654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).