4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine

C19H28N4O2 — CID 20551659

IUPAC4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine
SMILESCC(CCCCOc1ccc(N)cc1N)COc1ccc(N)cc1N
InChIInChI=1S/C19H28N4O2/c1-13(12-25-19-8-6-15(21)11-17(19)23)4-2-3-9-24-18-7-5-14(20)10-16(18)22/h5-8,10-11,13H,2-4,9,12,20-23H2,1H3
InChIKeyCXEHRQQIYPSKLS-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.28
Rot. Bonds9

About 4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine

4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine (PubChem CID 20551659) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine
PubChem CID20551659
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine
SMILESCC(CCCCOc1ccc(N)cc1N)COc1ccc(N)cc1N
InChIInChI=1S/C19H28N4O2/c1-13(12-25-19-8-6-15(21)11-17(19)23)4-2-3-9-24-18-7-5-14(20)10-16(18)22/h5-8,10-11,13H,2-4,9,12,20-23H2,1H3
InChIKeyCXEHRQQIYPSKLS-UHFFFAOYSA-N
XLogP3.28
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
CID 20551654
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226
4-propoxybenzene-1,3-diamine
CID 69462115
2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine
CID 70541504
3-iodo-4-(2-methylpentoxy)aniline
CID 103282911
5-methoxy-2-(2-methylpentoxy)aniline
CID 62266736
4-[(2,4-diaminophenoxy)methoxy]benzene-1,3-diamine
CID 15801088
1-amino-3-(2,4-diaminophenoxy)propan-2-ol
CID 19835524
2-(2-methylpentoxy)aniline
CID 45075234
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol
CID 70265789
azane;2-(2,4-diaminophenoxy)ethanol;dihydrochloride
CID 175517081
2-(2-methylpentoxy)-5-(trifluoromethyl)aniline
CID 45075240

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine?
The IUPAC name of 4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine (CID 20551659) is 4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine.
What is the SMILES notation for 4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine?
The canonical SMILES for 4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine is CC(CCCCOc1ccc(N)cc1N)COc1ccc(N)cc1N.
What is the InChIKey of 4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine?
The InChIKey is CXEHRQQIYPSKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-13(12-25-19-8-6-15(21)11-17(19)23)4-2-3-9-24-18-7-5-14(20)10-16(18)22/h5-8,10-11,13H,2-4,9,12,20-23H2,1H3.
What are the key properties of 4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine?
4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine has a molecular weight of 344.46 g/mol, XLogP of 3.28, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine is sourced from PubChem (CID 20551659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).