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

C21H19BrClNO2 — CID 66539871

IUPAC4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2ccc(Br)cc2)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C21H19BrClNO2/c1-25-20-11-16(13-24-18-9-7-17(22)8-10-18)19(23)12-21(20)26-14-15-5-3-2-4-6-15/h2-12,24H,13-14H2,1H3
InChIKeyRPDYVCSKZFQITI-UHFFFAOYSA-N
MW432.75 g/mol
LogP6.30
Rot. Bonds7

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

4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline (PubChem CID 66539871) has the molecular formula C21H19BrClNO2 and a molecular weight of 432.75 g/mol. Its IUPAC name is 4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline
PubChem CID66539871
Molecular FormulaC21H19BrClNO2
Molecular Weight432.75 g/mol
Exact Mass431.03
IUPAC Name4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2ccc(Br)cc2)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C21H19BrClNO2/c1-25-20-11-16(13-24-18-9-7-17(22)8-10-18)19(23)12-21(20)26-14-15-5-3-2-4-6-15/h2-12,24H,13-14H2,1H3
InChIKeyRPDYVCSKZFQITI-UHFFFAOYSA-N
XLogP6.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.75
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 66539636
4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline
CID 66541758
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540113
N-[4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-2-methylpropanamide
CID 66539785
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66539811
4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540510
4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66542085
4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 66540451
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-phenylmethoxyphenyl)methanamine
CID 54855813
N-[4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]acetamide
CID 66542397

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline (CID 66539871) is 4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline is COc1cc(CNc2ccc(Br)cc2)c(Cl)cc1OCc1ccccc1.
What is the InChIKey of 4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline?
The InChIKey is RPDYVCSKZFQITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClNO2/c1-25-20-11-16(13-24-18-9-7-17(22)8-10-18)19(23)12-21(20)26-14-15-5-3-2-4-6-15/h2-12,24H,13-14H2,1H3.
What are the key properties of 4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline?
4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline has a molecular weight of 432.75 g/mol, XLogP of 6.30, 7 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-methoxy-4-phenylmethoxyphenyl)methyl]aniline is sourced from PubChem (CID 66539871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).