5-[4,5-diamino-2,3-bis(oxiran-2-ylmethyl)phenyl]-3,4-bis(oxiran-2-ylmethyl)benzene-1,2-diamine

C24H30N4O4 — CID 19010640

IUPAC5-[4,5-diamino-2,3-bis(oxiran-2-ylmethyl)phenyl]-3,4-bis(oxiran-2-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(-c2cc(N)c(N)c(CC3CO3)c2CC2CO2)c(CC2CO2)c(CC2CO2)c1N
InChIInChI=1S/C24H30N4O4/c25-21-5-17(15(1-11-7-29-11)19(23(21)27)3-13-9-31-13)18-6-22(26)24(28)20(4-14-10-32-14)16(18)2-12-8-30-12/h5-6,11-14H,1-4,7-10,25-28H2
InChIKeyHOLRANOJPKRKKP-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.45
Rot. Bonds9

About 5-[4,5-diamino-2,3-bis(oxiran-2-ylmethyl)phenyl]-3,4-bis(oxiran-2-ylmethyl)benzene-1,2-diamine

5-[4,5-diamino-2,3-bis(oxiran-2-ylmethyl)phenyl]-3,4-bis(oxiran-2-ylmethyl)benzene-1,2-diamine (PubChem CID 19010640) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-[4,5-diamino-2,3-bis(oxiran-2-ylmethyl)phenyl]-3,4-bis(oxiran-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name5-[4,5-diamino-2,3-bis(oxiran-2-ylmethyl)phenyl]-3,4-bis(oxiran-2-ylmethyl)benzene-1,2-diamine
PubChem CID19010640
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name5-[4,5-diamino-2,3-bis(oxiran-2-ylmethyl)phenyl]-3,4-bis(oxiran-2-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(-c2cc(N)c(N)c(CC3CO3)c2CC2CO2)c(CC2CO2)c(CC2CO2)c1N
InChIInChI=1S/C24H30N4O4/c25-21-5-17(15(1-11-7-29-11)19(23(21)27)3-13-9-31-13)18-6-22(26)24(28)20(4-14-10-32-14)16(18)2-12-8-30-12/h5-6,11-14H,1-4,7-10,25-28H2
InChIKeyHOLRANOJPKRKKP-UHFFFAOYSA-N
XLogP1.45
TPSA154.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 5-[4,5-diamino-2,3-bis(oxiran-2-ylmethyl)phenyl]-3,4-bis(oxiran-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 5-[4,5-diamino-2,3-bis(oxiran-2-ylmethyl)phenyl]-3,4-bis(oxiran-2-ylmethyl)benzene-1,2-diamine (CID 19010640) is 5-[4,5-diamino-2,3-bis(oxiran-2-ylmethyl)phenyl]-3,4-bis(oxiran-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 5-[4,5-diamino-2,3-bis(oxiran-2-ylmethyl)phenyl]-3,4-bis(oxiran-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 5-[4,5-diamino-2,3-bis(oxiran-2-ylmethyl)phenyl]-3,4-bis(oxiran-2-ylmethyl)benzene-1,2-diamine is Nc1cc(-c2cc(N)c(N)c(CC3CO3)c2CC2CO2)c(CC2CO2)c(CC2CO2)c1N.
What is the InChIKey of 5-[4,5-diamino-2,3-bis(oxiran-2-ylmethyl)phenyl]-3,4-bis(oxiran-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is HOLRANOJPKRKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c25-21-5-17(15(1-11-7-29-11)19(23(21)27)3-13-9-31-13)18-6-22(26)24(28)20(4-14-10-32-14)16(18)2-12-8-30-12/h5-6,11-14H,1-4,7-10,25-28H2.
What are the key properties of 5-[4,5-diamino-2,3-bis(oxiran-2-ylmethyl)phenyl]-3,4-bis(oxiran-2-ylmethyl)benzene-1,2-diamine?
5-[4,5-diamino-2,3-bis(oxiran-2-ylmethyl)phenyl]-3,4-bis(oxiran-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 438.53 g/mol, XLogP of 1.45, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-diamino-2,3-bis(oxiran-2-ylmethyl)phenyl]-3,4-bis(oxiran-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 19010640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).