N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline

C23H19BrINO4 — CID 102424658

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline
SMILESCc1ccc(N(Cc2cc3c(cc2Br)OCO3)Cc2cc3c(cc2I)OCO3)cc1
InChIInChI=1S/C23H19BrINO4/c1-14-2-4-17(5-3-14)26(10-15-6-20-22(8-18(15)24)29-12-27-20)11-16-7-21-23(9-19(16)25)30-13-28-21/h2-9H,10-13H2,1H3
InChIKeyJTBYGGZZWSOEFR-UHFFFAOYSA-N
MW580.22 g/mol
LogP6.03
Rot. Bonds5

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline (PubChem CID 102424658) has the molecular formula C23H19BrINO4 and a molecular weight of 580.22 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline
PubChem CID102424658
Molecular FormulaC23H19BrINO4
Molecular Weight580.22 g/mol
Exact Mass578.95
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline
SMILESCc1ccc(N(Cc2cc3c(cc2Br)OCO3)Cc2cc3c(cc2I)OCO3)cc1
InChIInChI=1S/C23H19BrINO4/c1-14-2-4-17(5-3-14)26(10-15-6-20-22(8-18(15)24)29-12-27-20)11-16-7-21-23(9-19(16)25)30-13-28-21/h2-9H,10-13H2,1H3
InChIKeyJTBYGGZZWSOEFR-UHFFFAOYSA-N
XLogP6.03
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.22
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline (CID 102424658) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline is Cc1ccc(N(Cc2cc3c(cc2Br)OCO3)Cc2cc3c(cc2I)OCO3)cc1.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline?
The InChIKey is JTBYGGZZWSOEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrINO4/c1-14-2-4-17(5-3-14)26(10-15-6-20-22(8-18(15)24)29-12-27-20)11-16-7-21-23(9-19(16)25)30-13-28-21/h2-9H,10-13H2,1H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline has a molecular weight of 580.22 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-4-methylaniline is sourced from PubChem (CID 102424658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).