3,4-diamino-2-[1,3-bis(oxiran-2-yl)propan-2-yl]-5,6-bis(oxiran-2-ylmethyl)phenol

C19H26N2O5 — CID 54571023

IUPAC3,4-diamino-2-[1,3-bis(oxiran-2-yl)propan-2-yl]-5,6-bis(oxiran-2-ylmethyl)phenol
SMILESNc1c(N)c(C(CC2CO2)CC2CO2)c(O)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C19H26N2O5/c20-17-14(3-12-7-25-12)15(4-13-8-26-13)19(22)16(18(17)21)9(1-10-5-23-10)2-11-6-24-11/h9-13,22H,1-8,20-21H2
InChIKeyZXGJGPGDTQQOEV-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.10
Rot. Bonds9

About 3,4-diamino-2-[1,3-bis(oxiran-2-yl)propan-2-yl]-5,6-bis(oxiran-2-ylmethyl)phenol

3,4-diamino-2-[1,3-bis(oxiran-2-yl)propan-2-yl]-5,6-bis(oxiran-2-ylmethyl)phenol (PubChem CID 54571023) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3,4-diamino-2-[1,3-bis(oxiran-2-yl)propan-2-yl]-5,6-bis(oxiran-2-ylmethyl)phenol.

Molecular Properties

Compound Name3,4-diamino-2-[1,3-bis(oxiran-2-yl)propan-2-yl]-5,6-bis(oxiran-2-ylmethyl)phenol
PubChem CID54571023
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name3,4-diamino-2-[1,3-bis(oxiran-2-yl)propan-2-yl]-5,6-bis(oxiran-2-ylmethyl)phenol
SMILESNc1c(N)c(C(CC2CO2)CC2CO2)c(O)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C19H26N2O5/c20-17-14(3-12-7-25-12)15(4-13-8-26-13)19(22)16(18(17)21)9(1-10-5-23-10)2-11-6-24-11/h9-13,22H,1-8,20-21H2
InChIKeyZXGJGPGDTQQOEV-UHFFFAOYSA-N
XLogP1.10
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol
CID 141401980
3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine
CID 87248140
ethane;2-methyl-3-[2-(oxiran-2-yl)ethyl]-4,5,6-tris(oxiran-2-ylmethyl)phenol
CID 18459576
4-[4-amino-3-ethyl-2-(oxiran-2-ylmethyl)phenyl]-2-ethyl-3,5,6-tris(oxiran-2-ylmethyl)aniline
CID 174609451
4-amino-2-(oxiran-2-ylmethyl)phenol
CID 22610788
2-(oxiran-2-yl)ethane-1,1-diol
CID 156784168
4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174652653
2,3-bis(oxiran-2-ylmethyl)phenol
CID 19029836
2-[4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butyl]oxirane
CID 175008248
4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol
CID 156767476
2-(2-chloro-2-polanylethyl)oxirane
CID 175248511
2,3-bis(oxiran-2-ylmethyl)naphthalen-1-amine
CID 23126170

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-2-[1,3-bis(oxiran-2-yl)propan-2-yl]-5,6-bis(oxiran-2-ylmethyl)phenol?
The IUPAC name of 3,4-diamino-2-[1,3-bis(oxiran-2-yl)propan-2-yl]-5,6-bis(oxiran-2-ylmethyl)phenol (CID 54571023) is 3,4-diamino-2-[1,3-bis(oxiran-2-yl)propan-2-yl]-5,6-bis(oxiran-2-ylmethyl)phenol.
What is the SMILES notation for 3,4-diamino-2-[1,3-bis(oxiran-2-yl)propan-2-yl]-5,6-bis(oxiran-2-ylmethyl)phenol?
The canonical SMILES for 3,4-diamino-2-[1,3-bis(oxiran-2-yl)propan-2-yl]-5,6-bis(oxiran-2-ylmethyl)phenol is Nc1c(N)c(C(CC2CO2)CC2CO2)c(O)c(CC2CO2)c1CC1CO1.
What is the InChIKey of 3,4-diamino-2-[1,3-bis(oxiran-2-yl)propan-2-yl]-5,6-bis(oxiran-2-ylmethyl)phenol?
The InChIKey is ZXGJGPGDTQQOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c20-17-14(3-12-7-25-12)15(4-13-8-26-13)19(22)16(18(17)21)9(1-10-5-23-10)2-11-6-24-11/h9-13,22H,1-8,20-21H2.
What are the key properties of 3,4-diamino-2-[1,3-bis(oxiran-2-yl)propan-2-yl]-5,6-bis(oxiran-2-ylmethyl)phenol?
3,4-diamino-2-[1,3-bis(oxiran-2-yl)propan-2-yl]-5,6-bis(oxiran-2-ylmethyl)phenol has a molecular weight of 362.43 g/mol, XLogP of 1.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-2-[1,3-bis(oxiran-2-yl)propan-2-yl]-5,6-bis(oxiran-2-ylmethyl)phenol is sourced from PubChem (CID 54571023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).