N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine

C23H20BrClFNO4 — CID 66541298

IUPACN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine
SMILESCCOc1cc(CNc2ccc3c(c2)OCO3)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H20BrClFNO4/c1-2-28-21-7-15(11-27-17-5-6-20-22(9-17)31-13-30-20)18(24)10-23(21)29-12-14-3-4-16(26)8-19(14)25/h3-10,27H,2,11-13H2,1H3
InChIKeyOCKBKEVDTZFZGV-UHFFFAOYSA-N
MW508.77 g/mol
LogP6.56
Rot. Bonds8

About N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine

N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine (PubChem CID 66541298) has the molecular formula C23H20BrClFNO4 and a molecular weight of 508.77 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine
PubChem CID66541298
Molecular FormulaC23H20BrClFNO4
Molecular Weight508.77 g/mol
Exact Mass507.02
IUPAC NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine
SMILESCCOc1cc(CNc2ccc3c(c2)OCO3)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H20BrClFNO4/c1-2-28-21-7-15(11-27-17-5-6-20-22(9-17)31-13-30-20)18(24)10-23(21)29-12-14-3-4-16(26)8-19(14)25/h3-10,27H,2,11-13H2,1H3
InChIKeyOCKBKEVDTZFZGV-UHFFFAOYSA-N
XLogP6.56
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.77
LogP ≤ 56.56
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-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66541120
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66541854
3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66540683
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66538326
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine
CID 66533181
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66543083
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,4-dimethylaniline
CID 66540484
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66533264
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-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541783
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(furan-2-yl)methanamine
CID 66533189
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66533236

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine (CID 66541298) is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine is CCOc1cc(CNc2ccc3c(c2)OCO3)c(Br)cc1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine?
The InChIKey is OCKBKEVDTZFZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClFNO4/c1-2-28-21-7-15(11-27-17-5-6-20-22(9-17)31-13-30-20)18(24)10-23(21)29-12-14-3-4-16(26)8-19(14)25/h3-10,27H,2,11-13H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine?
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine has a molecular weight of 508.77 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 66541298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).