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

C25H30N2O4 — CID 19989074

IUPAC4-[[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-2,3-bis(oxiran-2-ylmethyl)aniline
SMILESNc1ccc(Cc2ccc(N)c(CC3CO3)c2CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C25H30N2O4/c26-24-3-1-14(20(6-16-10-28-16)22(24)8-18-12-30-18)5-15-2-4-25(27)23(9-19-13-31-19)21(15)7-17-11-29-17/h1-4,16-19H,5-13,26-27H2
InChIKeyYJNSOHJGSNWEKV-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.21
Rot. Bonds10

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

4-[[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-2,3-bis(oxiran-2-ylmethyl)aniline (PubChem CID 19989074) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-2,3-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-[[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-2,3-bis(oxiran-2-ylmethyl)aniline
PubChem CID19989074
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name4-[[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-2,3-bis(oxiran-2-ylmethyl)aniline
SMILESNc1ccc(Cc2ccc(N)c(CC3CO3)c2CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C25H30N2O4/c26-24-3-1-14(20(6-16-10-28-16)22(24)8-18-12-30-18)5-15-2-4-25(27)23(9-19-13-31-19)21(15)7-17-11-29-17/h1-4,16-19H,5-13,26-27H2
InChIKeyYJNSOHJGSNWEKV-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': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'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 4-[[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-2,3-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 4-[[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-2,3-bis(oxiran-2-ylmethyl)aniline (CID 19989074) is 4-[[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-2,3-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 4-[[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-2,3-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 4-[[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-2,3-bis(oxiran-2-ylmethyl)aniline is Nc1ccc(Cc2ccc(N)c(CC3CO3)c2CC2CO2)c(CC2CO2)c1CC1CO1.
What is the InChIKey of 4-[[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-2,3-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is YJNSOHJGSNWEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c26-24-3-1-14(20(6-16-10-28-16)22(24)8-18-12-30-18)5-15-2-4-25(27)23(9-19-13-31-19)21(15)7-17-11-29-17/h1-4,16-19H,5-13,26-27H2.
What are the key properties of 4-[[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-2,3-bis(oxiran-2-ylmethyl)aniline?
4-[[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-2,3-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 4-[[4-amino-2,3-bis(oxiran-2-ylmethyl)phenyl]methyl]-2,3-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 19989074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).