2-bromo-N,N-bis(2-bromo-4-methoxyphenyl)-4-methoxyaniline

C21H18Br3NO3 — CID 13050087

IUPAC2-bromo-N,N-bis(2-bromo-4-methoxyphenyl)-4-methoxyaniline
SMILESCOc1ccc(N(c2ccc(OC)cc2Br)c2ccc(OC)cc2Br)c(Br)c1
InChIInChI=1S/C21H18Br3NO3/c1-26-13-4-7-19(16(22)10-13)25(20-8-5-14(27-2)11-17(20)23)21-9-6-15(28-3)12-18(21)24/h4-12H,1-3H3
InChIKeyVRYRFOJSXXANDF-UHFFFAOYSA-N
MW572.09 g/mol
LogP7.47
Rot. Bonds6

About 2-bromo-N,N-bis(2-bromo-4-methoxyphenyl)-4-methoxyaniline

2-bromo-N,N-bis(2-bromo-4-methoxyphenyl)-4-methoxyaniline (PubChem CID 13050087) has the molecular formula C21H18Br3NO3 and a molecular weight of 572.09 g/mol. Its IUPAC name is 2-bromo-N,N-bis(2-bromo-4-methoxyphenyl)-4-methoxyaniline.

Molecular Properties

Compound Name2-bromo-N,N-bis(2-bromo-4-methoxyphenyl)-4-methoxyaniline
PubChem CID13050087
Molecular FormulaC21H18Br3NO3
Molecular Weight572.09 g/mol
Exact Mass568.88
IUPAC Name2-bromo-N,N-bis(2-bromo-4-methoxyphenyl)-4-methoxyaniline
SMILESCOc1ccc(N(c2ccc(OC)cc2Br)c2ccc(OC)cc2Br)c(Br)c1
InChIInChI=1S/C21H18Br3NO3/c1-26-13-4-7-19(16(22)10-13)25(20-8-5-14(27-2)11-17(20)23)21-9-6-15(28-3)12-18(21)24/h4-12H,1-3H3
InChIKeyVRYRFOJSXXANDF-UHFFFAOYSA-N
XLogP7.47
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.09
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromo-4-methoxyphenyl)-N,2-dimethylpropanamide
CID 15835966
N-(2-bromo-5-methoxyphenyl)-N-oxidohydroxylamine
CID 89189415
N,N,2-trifluoro-4-methoxyaniline
CID 87910530
2-bromo-1-ethyl-4-methoxybenzene
CID 59138196
N-(2-bromo-4-methoxyphenyl)ethanesulfonamide
CID 171393230
3-bromo-4-(4-methoxy-N-methylanilino)benzaldehyde
CID 114062202
2-bromo-1-(chloromethyl)-4-methoxybenzene
CID 18624207
2-bromo-N-fluoro-4-methoxyaniline
CID 174521230
N-bromo-N-ethyl-2,5-dimethoxyaniline
CID 21117287
N-(chloromethyl)-2,4-dimethoxy-N-methylaniline
CID 115262832
N-benzyl-N-(2-bromo-4-methoxyphenyl)-2-methylprop-2-enamide
CID 10338545
2-bromo-4-methoxy-1-(2-methylpropyl)benzene
CID 59138230

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-bis(2-bromo-4-methoxyphenyl)-4-methoxyaniline?
The IUPAC name of 2-bromo-N,N-bis(2-bromo-4-methoxyphenyl)-4-methoxyaniline (CID 13050087) is 2-bromo-N,N-bis(2-bromo-4-methoxyphenyl)-4-methoxyaniline.
What is the SMILES notation for 2-bromo-N,N-bis(2-bromo-4-methoxyphenyl)-4-methoxyaniline?
The canonical SMILES for 2-bromo-N,N-bis(2-bromo-4-methoxyphenyl)-4-methoxyaniline is COc1ccc(N(c2ccc(OC)cc2Br)c2ccc(OC)cc2Br)c(Br)c1.
What is the InChIKey of 2-bromo-N,N-bis(2-bromo-4-methoxyphenyl)-4-methoxyaniline?
The InChIKey is VRYRFOJSXXANDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br3NO3/c1-26-13-4-7-19(16(22)10-13)25(20-8-5-14(27-2)11-17(20)23)21-9-6-15(28-3)12-18(21)24/h4-12H,1-3H3.
What are the key properties of 2-bromo-N,N-bis(2-bromo-4-methoxyphenyl)-4-methoxyaniline?
2-bromo-N,N-bis(2-bromo-4-methoxyphenyl)-4-methoxyaniline has a molecular weight of 572.09 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-bis(2-bromo-4-methoxyphenyl)-4-methoxyaniline is sourced from PubChem (CID 13050087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).