3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline

C20H16Br2ClNO — CID 3974934

IUPAC3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline
SMILESClc1cccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)c1
InChIInChI=1S/C20H16Br2ClNO/c21-18-9-15(12-24-17-8-4-7-16(23)11-17)10-19(22)20(18)25-13-14-5-2-1-3-6-14/h1-11,24H,12-13H2
InChIKeyISQZZRXKDKLLQF-UHFFFAOYSA-N
MW481.62 g/mol
LogP7.06
Rot. Bonds6

About 3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline

3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline (PubChem CID 3974934) has the molecular formula C20H16Br2ClNO and a molecular weight of 481.62 g/mol. Its IUPAC name is 3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline
PubChem CID3974934
Molecular FormulaC20H16Br2ClNO
Molecular Weight481.62 g/mol
Exact Mass478.93
IUPAC Name3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline
SMILESClc1cccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)c1
InChIInChI=1S/C20H16Br2ClNO/c21-18-9-15(12-24-17-8-4-7-16(23)11-17)10-19(22)20(18)25-13-14-5-2-1-3-6-14/h1-11,24H,12-13H2
InChIKeyISQZZRXKDKLLQF-UHFFFAOYSA-N
XLogP7.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline
CID 5135171
4-chloro-N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126189717
N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126118175
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5093368
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
CID 2192356
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline
CID 126124145
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126123491
N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline
CID 126373473
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126128844
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline
CID 126122856
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954
N-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126123361

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline (CID 3974934) is 3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline is Clc1cccc(NCc2cc(Br)c(OCc3ccccc3)c(Br)c2)c1.
What is the InChIKey of 3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline?
The InChIKey is ISQZZRXKDKLLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2ClNO/c21-18-9-15(12-24-17-8-4-7-16(23)11-17)10-19(22)20(18)25-13-14-5-2-1-3-6-14/h1-11,24H,12-13H2.
What are the key properties of 3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline?
3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline has a molecular weight of 481.62 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline is sourced from PubChem (CID 3974934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).