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

C16H22N4O2 — CID 70541504

IUPAC2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine
SMILESCC(COc1cc(N)ccc1N)COc1cc(N)ccc1N
InChIInChI=1S/C16H22N4O2/c1-10(8-21-15-6-11(17)2-4-13(15)19)9-22-16-7-12(18)3-5-14(16)20/h2-7,10H,8-9,17-20H2,1H3
InChIKeyNJQWMWJQMVOKIR-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.11
Rot. Bonds6

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

2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine (PubChem CID 70541504) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine
PubChem CID70541504
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine
SMILESCC(COc1cc(N)ccc1N)COc1cc(N)ccc1N
InChIInChI=1S/C16H22N4O2/c1-10(8-21-15-6-11(17)2-4-13(15)19)9-22-16-7-12(18)3-5-14(16)20/h2-7,10H,8-9,17-20H2,1H3
InChIKeyNJQWMWJQMVOKIR-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-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
CID 20551654
4-bromo-3-(2-methylbutoxy)aniline
CID 103008806
4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine
CID 20551659
2-[[2-[(2,5-diaminophenoxy)methyl]phenyl]methoxy]benzene-1,4-diamine
CID 10132592
4-[4-amino-3-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]phenyl]-2-[3-(3,4-dimethylpyrrol-1-yl)-2-methylpropoxy]aniline
CID 176909473
4-amino-3-(2-methylpentoxy)benzamide
CID 103282893
3-iodo-4-(2-methylpentoxy)aniline
CID 103282911
methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate
CID 106955001
4-amino-2-(2-methylpropoxy)benzonitrile
CID 122504415
2-dimethylphosphanyloxybenzene-1,4-diamine
CID 167302927
4-amino-2-(2-hydroxypropoxy)benzamide
CID 106955593
2-(2-methylpentoxy)aniline
CID 45075234

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine?
The IUPAC name of 2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine (CID 70541504) is 2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine.
What is the SMILES notation for 2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine?
The canonical SMILES for 2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine is CC(COc1cc(N)ccc1N)COc1cc(N)ccc1N.
What is the InChIKey of 2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine?
The InChIKey is NJQWMWJQMVOKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-10(8-21-15-6-11(17)2-4-13(15)19)9-22-16-7-12(18)3-5-14(16)20/h2-7,10H,8-9,17-20H2,1H3.
What are the key properties of 2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine?
2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-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 2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine is sourced from PubChem (CID 70541504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).