3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol

C21H31N5O2 — CID 23103836

IUPAC3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol
SMILESNc1ccc(N2CCN(CC(O)CO)CCN(c3ccc(N)cc3)CC2)cc1
InChIInChI=1S/C21H31N5O2/c22-17-1-5-19(6-2-17)25-11-9-24(15-21(28)16-27)10-12-26(14-13-25)20-7-3-18(23)4-8-20/h1-8,21,27-28H,9-16,22-23H2
InChIKeyGECBOYGTJPGFBP-UHFFFAOYSA-N
MW385.51 g/mol
LogP0.83
Rot. Bonds5

About 3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol

3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol (PubChem CID 23103836) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol
PubChem CID23103836
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol
SMILESNc1ccc(N2CCN(CC(O)CO)CCN(c3ccc(N)cc3)CC2)cc1
InChIInChI=1S/C21H31N5O2/c22-17-1-5-19(6-2-17)25-11-9-24(15-21(28)16-27)10-12-26(14-13-25)20-7-3-18(23)4-8-20/h1-8,21,27-28H,9-16,22-23H2
InChIKeyGECBOYGTJPGFBP-UHFFFAOYSA-N
XLogP0.83
TPSA102.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-aminophenyl)piperazin-1-yl]-3-fluoropropan-2-ol
CID 67169964
3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol
CID 71329061
4-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]benzoic acid
CID 138039616
4-[4-(2-methylpentyl)piperazin-1-yl]aniline
CID 62265544
(2S)-1-(4-aminophenoxy)-3-[4-(3,4-difluorophenyl)piperazin-1-yl]propan-2-ol;ethane
CID 143892719
1-(4-aminophenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 43575187
(2R)-1-chloro-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2106519
2-amino-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-ol
CID 64792176
(2R)-1-carbazol-9-yl-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 1109966
4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline
CID 59890327
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200
1-(4-aminophenyl)-3-(4-phenylpiperazin-1-yl)propan-1-ol
CID 82071149

Frequently Asked Questions

What is the IUPAC name of 3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol (CID 23103836) is 3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol is Nc1ccc(N2CCN(CC(O)CO)CCN(c3ccc(N)cc3)CC2)cc1.
What is the InChIKey of 3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol?
The InChIKey is GECBOYGTJPGFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c22-17-1-5-19(6-2-17)25-11-9-24(15-21(28)16-27)10-12-26(14-13-25)20-7-3-18(23)4-8-20/h1-8,21,27-28H,9-16,22-23H2.
What are the key properties of 3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol?
3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol has a molecular weight of 385.51 g/mol, XLogP of 0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol is sourced from PubChem (CID 23103836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).