2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate

C13H26ClN3O2 — CID 70009436

IUPAC2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate
SMILESCC[N+](C)(CC)CCOc1cc(N)ccc1N.O.[Cl-]
InChIInChI=1S/C13H24N3O.ClH.H2O/c1-4-16(3,5-2)8-9-17-13-10-11(14)6-7-12(13)15;;/h6-7,10H,4-5,8-9,14-15H2,1-3H3;1H;1H2/q+1;;/p-1
InChIKeyOBSWVOBABGHYJA-UHFFFAOYSA-M
MW291.82 g/mol
LogP-2.10
Rot. Bonds6

About 2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate

2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate (PubChem CID 70009436) has the molecular formula C13H26ClN3O2 and a molecular weight of 291.82 g/mol. Its IUPAC name is 2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate.

Molecular Properties

Compound Name2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate
PubChem CID70009436
Molecular FormulaC13H26ClN3O2
Molecular Weight291.82 g/mol
Exact Mass291.17
IUPAC Name2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate
SMILESCC[N+](C)(CC)CCOc1cc(N)ccc1N.O.[Cl-]
InChIInChI=1S/C13H24N3O.ClH.H2O/c1-4-16(3,5-2)8-9-17-13-10-11(14)6-7-12(13)15;;/h6-7,10H,4-5,8-9,14-15H2,1-3H3;1H;1H2/q+1;;/p-1
InChIKeyOBSWVOBABGHYJA-UHFFFAOYSA-M
XLogP-2.10
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 5-2.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine
CID 70541504
4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate
CID 142701175
2-[2-[2-[2,2-diamino-2-(2,5-diaminophenoxy)ethoxy]ethoxy]ethoxy]benzene-1,4-diamine
CID 90896274
2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium
CID 20778759
4-(2,5-diaminophenoxy)butyl prop-2-enoate
CID 142701186
4-propoxybenzene-1,3-diamine
CID 69462115
2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine
CID 176909469
2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride
CID 140675039
4-methyl-2-propoxyaniline
CID 24698653
2-[[2-[(2,5-diaminophenoxy)methyl]phenyl]methoxy]benzene-1,4-diamine
CID 10132592
3-hexadecoxy-4-methylaniline
CID 57081496
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate?
The IUPAC name of 2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate (CID 70009436) is 2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate.
What is the SMILES notation for 2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate?
The canonical SMILES for 2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate is CC[N+](C)(CC)CCOc1cc(N)ccc1N.O.[Cl-].
What is the InChIKey of 2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate?
The InChIKey is OBSWVOBABGHYJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24N3O.ClH.H2O/c1-4-16(3,5-2)8-9-17-13-10-11(14)6-7-12(13)15;;/h6-7,10H,4-5,8-9,14-15H2,1-3H3;1H;1H2/q+1;;/p-1.
What are the key properties of 2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate?
2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate has a molecular weight of 291.82 g/mol, XLogP of -2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate is sourced from PubChem (CID 70009436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).