3-[2-(3-amino-2-methylphenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2-methyl-5,6-bis(oxiran-2-ylmethyl)aniline

C27H34N2O4 — CID 153322619

IUPAC3-[2-(3-amino-2-methylphenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2-methyl-5,6-bis(oxiran-2-ylmethyl)aniline
SMILESCc1c(N)cccc1C(CC1CO1)(CC1CO1)c1cc(CC2CO2)c(CC2CO2)c(N)c1C
InChIInChI=1S/C27H34N2O4/c1-15-23(4-3-5-25(15)28)27(9-20-13-32-20,10-21-14-33-21)24-7-17(6-18-11-30-18)22(8-19-12-31-19)26(29)16(24)2/h3-5,7,18-21H,6,8-14,28-29H2,1-2H3
InChIKeyRDSUYFLWVVLCET-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.21
Rot. Bonds10

About 3-[2-(3-amino-2-methylphenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2-methyl-5,6-bis(oxiran-2-ylmethyl)aniline

3-[2-(3-amino-2-methylphenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2-methyl-5,6-bis(oxiran-2-ylmethyl)aniline (PubChem CID 153322619) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 3-[2-(3-amino-2-methylphenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2-methyl-5,6-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-[2-(3-amino-2-methylphenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2-methyl-5,6-bis(oxiran-2-ylmethyl)aniline
PubChem CID153322619
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name3-[2-(3-amino-2-methylphenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2-methyl-5,6-bis(oxiran-2-ylmethyl)aniline
SMILESCc1c(N)cccc1C(CC1CO1)(CC1CO1)c1cc(CC2CO2)c(CC2CO2)c(N)c1C
InChIInChI=1S/C27H34N2O4/c1-15-23(4-3-5-25(15)28)27(9-20-13-32-20,10-21-14-33-21)24-7-17(6-18-11-30-18)22(8-19-12-31-19)26(29)16(24)2/h3-5,7,18-21H,6,8-14,28-29H2,1-2H3
InChIKeyRDSUYFLWVVLCET-UHFFFAOYSA-N
XLogP3.21
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.21
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 3-[2-(3-amino-2-methylphenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2-methyl-5,6-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 3-[2-(3-amino-2-methylphenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2-methyl-5,6-bis(oxiran-2-ylmethyl)aniline (CID 153322619) is 3-[2-(3-amino-2-methylphenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2-methyl-5,6-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 3-[2-(3-amino-2-methylphenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2-methyl-5,6-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 3-[2-(3-amino-2-methylphenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2-methyl-5,6-bis(oxiran-2-ylmethyl)aniline is Cc1c(N)cccc1C(CC1CO1)(CC1CO1)c1cc(CC2CO2)c(CC2CO2)c(N)c1C.
What is the InChIKey of 3-[2-(3-amino-2-methylphenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2-methyl-5,6-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is RDSUYFLWVVLCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-15-23(4-3-5-25(15)28)27(9-20-13-32-20,10-21-14-33-21)24-7-17(6-18-11-30-18)22(8-19-12-31-19)26(29)16(24)2/h3-5,7,18-21H,6,8-14,28-29H2,1-2H3.
What are the key properties of 3-[2-(3-amino-2-methylphenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2-methyl-5,6-bis(oxiran-2-ylmethyl)aniline?
3-[2-(3-amino-2-methylphenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2-methyl-5,6-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 450.58 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-2-methylphenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2-methyl-5,6-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 153322619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).