4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline

C23H23BrClNO2 — CID 66540510

IUPAC4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
SMILESCCOc1cc(CNc2ccc(Br)cc2)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C23H23BrClNO2/c1-3-27-22-12-18(14-26-20-9-7-19(24)8-10-20)21(25)13-23(22)28-15-17-6-4-5-16(2)11-17/h4-13,26H,3,14-15H2,1-2H3
InChIKeyBDBXNAXYMPFXFP-UHFFFAOYSA-N
MW460.80 g/mol
LogP7.00
Rot. Bonds8

About 4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline

4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline (PubChem CID 66540510) has the molecular formula C23H23BrClNO2 and a molecular weight of 460.80 g/mol. Its IUPAC name is 4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
PubChem CID66540510
Molecular FormulaC23H23BrClNO2
Molecular Weight460.80 g/mol
Exact Mass459.06
IUPAC Name4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
SMILESCCOc1cc(CNc2ccc(Br)cc2)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C23H23BrClNO2/c1-3-27-22-12-18(14-26-20-9-7-19(24)8-10-20)21(25)13-23(22)28-15-17-6-4-5-16(2)11-17/h4-13,26H,3,14-15H2,1-2H3
InChIKeyBDBXNAXYMPFXFP-UHFFFAOYSA-N
XLogP7.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540707
4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541479
2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540746
4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline
CID 66541758
4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66539871
4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66542085
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-methyltetrazol-5-amine
CID 66540942
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66531414
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 66538020
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540779
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-4-morpholin-4-ylaniline
CID 66541145

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline (CID 66540510) is 4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline is CCOc1cc(CNc2ccc(Br)cc2)c(Cl)cc1OCc1cccc(C)c1.
What is the InChIKey of 4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is BDBXNAXYMPFXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClNO2/c1-3-27-22-12-18(14-26-20-9-7-19(24)8-10-20)21(25)13-23(22)28-15-17-6-4-5-16(2)11-17/h4-13,26H,3,14-15H2,1-2H3.
What are the key properties of 4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline?
4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 460.80 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 66540510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).