2-[[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-3,4-bis(oxiran-2-ylmethyl)aniline

C25H30N2O4 — CID 21225558

IUPAC2-[[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-3,4-bis(oxiran-2-ylmethyl)aniline
SMILESNc1ccc(CC2CO2)c(CC2CO2)c1Cc1c(N)ccc(CC2CO2)c1CC1CO1
InChIInChI=1S/C25H30N2O4/c26-24-3-1-14(5-16-10-28-16)20(7-18-12-30-18)22(24)9-23-21(8-19-13-31-19)15(2-4-25(23)27)6-17-11-29-17/h1-4,16-19H,5-13,26-27H2
InChIKeyYZCVLVYBDQIOBD-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.21
Rot. Bonds10

About 2-[[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-3,4-bis(oxiran-2-ylmethyl)aniline

2-[[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-3,4-bis(oxiran-2-ylmethyl)aniline (PubChem CID 21225558) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-3,4-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-[[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-3,4-bis(oxiran-2-ylmethyl)aniline
PubChem CID21225558
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-[[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-3,4-bis(oxiran-2-ylmethyl)aniline
SMILESNc1ccc(CC2CO2)c(CC2CO2)c1Cc1c(N)ccc(CC2CO2)c1CC1CO1
InChIInChI=1S/C25H30N2O4/c26-24-3-1-14(5-16-10-28-16)20(7-18-12-30-18)22(24)9-23-21(8-19-13-31-19)15(2-4-25(23)27)6-17-11-29-17/h1-4,16-19H,5-13,26-27H2
InChIKeyYZCVLVYBDQIOBD-UHFFFAOYSA-N
XLogP2.21
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-3,4-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 2-[[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-3,4-bis(oxiran-2-ylmethyl)aniline (CID 21225558) is 2-[[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-3,4-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 2-[[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-3,4-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 2-[[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-3,4-bis(oxiran-2-ylmethyl)aniline is Nc1ccc(CC2CO2)c(CC2CO2)c1Cc1c(N)ccc(CC2CO2)c1CC1CO1.
What is the InChIKey of 2-[[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-3,4-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is YZCVLVYBDQIOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c26-24-3-1-14(5-16-10-28-16)20(7-18-12-30-18)22(24)9-23-21(8-19-13-31-19)15(2-4-25(23)27)6-17-11-29-17/h1-4,16-19H,5-13,26-27H2.
What are the key properties of 2-[[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-3,4-bis(oxiran-2-ylmethyl)aniline?
2-[[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-3,4-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 422.53 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-3,4-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 21225558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).