N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline

C23H23BrClNO2 — CID 126120752

IUPACN-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline
SMILESCCOc1cc(CNc2ccc(C)cc2)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C23H23BrClNO2/c1-3-27-22-13-18(14-26-20-10-4-16(2)5-11-20)12-21(25)23(22)28-15-17-6-8-19(24)9-7-17/h4-13,26H,3,14-15H2,1-2H3
InChIKeyJOIGRFQVIJVDPB-UHFFFAOYSA-N
MW460.80 g/mol
LogP7.00
Rot. Bonds8

About N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline

N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline (PubChem CID 126120752) has the molecular formula C23H23BrClNO2 and a molecular weight of 460.80 g/mol. Its IUPAC name is N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline
PubChem CID126120752
Molecular FormulaC23H23BrClNO2
Molecular Weight460.80 g/mol
Exact Mass459.06
IUPAC NameN-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline
SMILESCCOc1cc(CNc2ccc(C)cc2)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C23H23BrClNO2/c1-3-27-22-13-18(14-26-20-10-4-16(2)5-11-20)12-21(25)23(22)28-15-17-6-8-19(24)9-7-17/h4-13,26H,3,14-15H2,1-2H3
InChIKeyJOIGRFQVIJVDPB-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

N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 17055417
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-4-ethylaniline
CID 126127441
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723990
5-chloro-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118360
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline
CID 126122735
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
CID 126125683
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055460
2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126124383
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126122095
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17055470
3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126203927

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline?
The IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline (CID 126120752) is N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline.
What is the SMILES notation for N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline?
The canonical SMILES for N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline is CCOc1cc(CNc2ccc(C)cc2)cc(Cl)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline?
The InChIKey is JOIGRFQVIJVDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClNO2/c1-3-27-22-13-18(14-26-20-10-4-16(2)5-11-20)12-21(25)23(22)28-15-17-6-8-19(24)9-7-17/h4-13,26H,3,14-15H2,1-2H3.
What are the key properties of N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline?
N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline 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 N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline is sourced from PubChem (CID 126120752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).