N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine

C23H22BrNO4 — CID 66541854

IUPACN-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCCOc1cc(CNc2ccc3c(c2)OCO3)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C23H22BrNO4/c1-2-26-21-10-17(13-25-18-8-9-20-22(11-18)29-15-28-20)19(24)12-23(21)27-14-16-6-4-3-5-7-16/h3-12,25H,2,13-15H2,1H3
InChIKeyYGIAPYZTSYEUDZ-UHFFFAOYSA-N
MW456.34 g/mol
LogP5.77
Rot. Bonds8

About N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine

N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 66541854) has the molecular formula C23H22BrNO4 and a molecular weight of 456.34 g/mol. Its IUPAC name is N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID66541854
Molecular FormulaC23H22BrNO4
Molecular Weight456.34 g/mol
Exact Mass455.07
IUPAC NameN-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCCOc1cc(CNc2ccc3c(c2)OCO3)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C23H22BrNO4/c1-2-26-21-10-17(13-25-18-8-9-20-22(11-18)29-15-28-20)19(24)12-23(21)27-14-16-6-4-3-5-7-16/h3-12,25H,2,13-15H2,1H3
InChIKeyYGIAPYZTSYEUDZ-UHFFFAOYSA-N
XLogP5.77
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66541272
4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66542085
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine
CID 66544872
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine
CID 66541298
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66539811
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66544923
1-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-phenylhydrazine
CID 169386338
1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine
CID 66533150
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 66532208
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
CID 66532238
1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium
CID 7458480
4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541479

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine (CID 66541854) is N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine is CCOc1cc(CNc2ccc3c(c2)OCO3)c(Br)cc1OCc1ccccc1.
What is the InChIKey of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is YGIAPYZTSYEUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO4/c1-2-26-21-10-17(13-25-18-8-9-20-22(11-18)29-15-28-20)19(24)12-23(21)27-14-16-6-4-3-5-7-16/h3-12,25H,2,13-15H2,1H3.
What are the key properties of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 456.34 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 66541854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).