N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline

C22H21BrClNO2 — CID 126117954

IUPACN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
SMILESCOc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C22H21BrClNO2/c1-15-8-9-18(24)12-20(15)25-13-17-10-19(23)22(21(11-17)26-2)27-14-16-6-4-3-5-7-16/h3-12,25H,13-14H2,1-2H3
InChIKeyDGBXYWAQDMZZKC-UHFFFAOYSA-N
MW446.77 g/mol
LogP6.61
Rot. Bonds7

About N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline (PubChem CID 126117954) has the molecular formula C22H21BrClNO2 and a molecular weight of 446.77 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
PubChem CID126117954
Molecular FormulaC22H21BrClNO2
Molecular Weight446.77 g/mol
Exact Mass445.04
IUPAC NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
SMILESCOc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C22H21BrClNO2/c1-15-8-9-18(24)12-20(15)25-13-17-10-19(23)22(21(11-17)26-2)27-14-16-6-4-3-5-7-16/h3-12,25H,13-14H2,1-2H3
InChIKeyDGBXYWAQDMZZKC-UHFFFAOYSA-N
XLogP6.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.77
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline
CID 126116027
5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125917
5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126120798
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5093368
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline
CID 126126981
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
CID 2192356
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline
CID 5135171
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
CID 126123675
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056
5-chloro-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylaniline
CID 126121919
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 3546377

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline?
The IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline (CID 126117954) is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline is COc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline?
The InChIKey is DGBXYWAQDMZZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClNO2/c1-15-8-9-18(24)12-20(15)25-13-17-10-19(23)22(21(11-17)26-2)27-14-16-6-4-3-5-7-16/h3-12,25H,13-14H2,1-2H3.
What are the key properties of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline?
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline has a molecular weight of 446.77 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline is sourced from PubChem (CID 126117954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).