2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride

C14H27Cl3N4O — CID 140675039

IUPAC2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride
SMILESC[N+]1(C)CCN(CCOc2cc(N)ccc2N)CC1.Cl.Cl.[Cl-]
InChIInChI=1S/C14H25N4O.3ClH/c1-18(2)8-5-17(6-9-18)7-10-19-14-11-12(15)3-4-13(14)16;;;/h3-4,11H,5-10,15-16H2,1-2H3;3*1H/q+1;;;/p-1
InChIKeyMLJQLRGMCUWDCT-UHFFFAOYSA-M
MW373.76 g/mol
LogP-1.53
Rot. Bonds4

About 2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride

2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride (PubChem CID 140675039) has the molecular formula C14H27Cl3N4O and a molecular weight of 373.76 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride.

Molecular Properties

Compound Name2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride
PubChem CID140675039
Molecular FormulaC14H27Cl3N4O
Molecular Weight373.76 g/mol
Exact Mass372.13
IUPAC Name2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride
SMILESC[N+]1(C)CCN(CCOc2cc(N)ccc2N)CC1.Cl.Cl.[Cl-]
InChIInChI=1S/C14H25N4O.3ClH/c1-18(2)8-5-17(6-9-18)7-10-19-14-11-12(15)3-4-13(14)16;;;/h3-4,11H,5-10,15-16H2,1-2H3;3*1H/q+1;;;/p-1
InChIKeyMLJQLRGMCUWDCT-UHFFFAOYSA-M
XLogP-1.53
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate
CID 118107831
4-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 62376118
4-fluoro-3-(2-piperidin-1-ylethoxy)aniline
CID 139983014
4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid
CID 82796589
propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate
CID 82057522
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride
CID 46736515
3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 63736374
2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate
CID 70009436
4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428279
4-(2-piperidin-1-ylethoxy)pyridin-3-amine
CID 61102870
3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline
CID 58243077

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride?
The IUPAC name of 2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride (CID 140675039) is 2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride.
What is the SMILES notation for 2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride?
The canonical SMILES for 2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride is C[N+]1(C)CCN(CCOc2cc(N)ccc2N)CC1.Cl.Cl.[Cl-].
What is the InChIKey of 2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride?
The InChIKey is MLJQLRGMCUWDCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H25N4O.3ClH/c1-18(2)8-5-17(6-9-18)7-10-19-14-11-12(15)3-4-13(14)16;;;/h3-4,11H,5-10,15-16H2,1-2H3;3*1H/q+1;;;/p-1.
What are the key properties of 2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride?
2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride has a molecular weight of 373.76 g/mol, XLogP of -1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride is sourced from PubChem (CID 140675039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).