2-[2-[2-[2,2-diamino-2-(2,5-diaminophenoxy)ethoxy]ethoxy]ethoxy]benzene-1,4-diamine

C18H28N6O4 — CID 90896274

IUPAC2-[2-[2-[2,2-diamino-2-(2,5-diaminophenoxy)ethoxy]ethoxy]ethoxy]benzene-1,4-diamine
SMILESNc1ccc(N)c(OCCOCCOCC(N)(N)Oc2cc(N)ccc2N)c1
InChIInChI=1S/C18H28N6O4/c19-12-1-3-14(21)16(9-12)27-8-7-25-5-6-26-11-18(23,24)28-17-10-13(20)2-4-15(17)22/h1-4,9-10H,5-8,11,19-24H2
InChIKeyGVDMZHHOMPPAEQ-UHFFFAOYSA-N
MW392.46 g/mol
LogP0.08
Rot. Bonds11

About 2-[2-[2-[2,2-diamino-2-(2,5-diaminophenoxy)ethoxy]ethoxy]ethoxy]benzene-1,4-diamine

2-[2-[2-[2,2-diamino-2-(2,5-diaminophenoxy)ethoxy]ethoxy]ethoxy]benzene-1,4-diamine (PubChem CID 90896274) has the molecular formula C18H28N6O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[2-[2-[2,2-diamino-2-(2,5-diaminophenoxy)ethoxy]ethoxy]ethoxy]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[2-[2-[2,2-diamino-2-(2,5-diaminophenoxy)ethoxy]ethoxy]ethoxy]benzene-1,4-diamine
PubChem CID90896274
Molecular FormulaC18H28N6O4
Molecular Weight392.46 g/mol
Exact Mass392.22
IUPAC Name2-[2-[2-[2,2-diamino-2-(2,5-diaminophenoxy)ethoxy]ethoxy]ethoxy]benzene-1,4-diamine
SMILESNc1ccc(N)c(OCCOCCOCC(N)(N)Oc2cc(N)ccc2N)c1
InChIInChI=1S/C18H28N6O4/c19-12-1-3-14(21)16(9-12)27-8-7-25-5-6-26-11-18(23,24)28-17-10-13(20)2-4-15(17)22/h1-4,9-10H,5-8,11,19-24H2
InChIKeyGVDMZHHOMPPAEQ-UHFFFAOYSA-N
XLogP0.08
TPSA193.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 50.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]benzene-1,4-diamine;naphthalen-1-ol
CID 158246343
2-[2-[2-[2-(2-aminophenoxy)ethoxy]ethoxy]ethoxy]aniline
CID 666143
4-chlorobenzene-1,3-diol;2-[2-(2-methoxyethoxy)ethoxy]benzene-1,4-diamine
CID 159595440
2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate
CID 70009436
4-bromo-2-(2-ethoxyethoxy)aniline
CID 65342534
4-chloro-2-(2-ethoxyethoxy)aniline
CID 62306206
4-methyl-2-(2-propoxyethoxy)aniline
CID 26189548
4-amino-3-(2-ethoxyethoxy)benzenesulfonamide
CID 82900278
4-fluoro-2-(2-propoxyethoxy)aniline
CID 63684494
4-amino-3-(2-propoxyethoxy)benzenesulfonamide
CID 82898491
2-[2-(2-ethoxyethoxy)ethoxy]-4-nitroaniline
CID 70584050
2-[[2-[(2,5-diaminophenoxy)methyl]phenyl]methoxy]benzene-1,4-diamine
CID 10132592

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2,2-diamino-2-(2,5-diaminophenoxy)ethoxy]ethoxy]ethoxy]benzene-1,4-diamine?
The IUPAC name of 2-[2-[2-[2,2-diamino-2-(2,5-diaminophenoxy)ethoxy]ethoxy]ethoxy]benzene-1,4-diamine (CID 90896274) is 2-[2-[2-[2,2-diamino-2-(2,5-diaminophenoxy)ethoxy]ethoxy]ethoxy]benzene-1,4-diamine.
What is the SMILES notation for 2-[2-[2-[2,2-diamino-2-(2,5-diaminophenoxy)ethoxy]ethoxy]ethoxy]benzene-1,4-diamine?
The canonical SMILES for 2-[2-[2-[2,2-diamino-2-(2,5-diaminophenoxy)ethoxy]ethoxy]ethoxy]benzene-1,4-diamine is Nc1ccc(N)c(OCCOCCOCC(N)(N)Oc2cc(N)ccc2N)c1.
What is the InChIKey of 2-[2-[2-[2,2-diamino-2-(2,5-diaminophenoxy)ethoxy]ethoxy]ethoxy]benzene-1,4-diamine?
The InChIKey is GVDMZHHOMPPAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4/c19-12-1-3-14(21)16(9-12)27-8-7-25-5-6-26-11-18(23,24)28-17-10-13(20)2-4-15(17)22/h1-4,9-10H,5-8,11,19-24H2.
What are the key properties of 2-[2-[2-[2,2-diamino-2-(2,5-diaminophenoxy)ethoxy]ethoxy]ethoxy]benzene-1,4-diamine?
2-[2-[2-[2,2-diamino-2-(2,5-diaminophenoxy)ethoxy]ethoxy]ethoxy]benzene-1,4-diamine has a molecular weight of 392.46 g/mol, XLogP of 0.08, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2,2-diamino-2-(2,5-diaminophenoxy)ethoxy]ethoxy]ethoxy]benzene-1,4-diamine is sourced from PubChem (CID 90896274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).