4-[(4-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]-3-bromoaniline

C21H20Br2N2O2 — CID 166131884

IUPAC4-[(4-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]-3-bromoaniline
SMILESCOc1cccc(OC)c1C(c1ccc(N)cc1Br)c1ccc(N)cc1Br
InChIInChI=1S/C21H20Br2N2O2/c1-26-18-4-3-5-19(27-2)21(18)20(14-8-6-12(24)10-16(14)22)15-9-7-13(25)11-17(15)23/h3-11,20H,24-25H2,1-2H3
InChIKeyRPNIWXZZHDFBMZ-UHFFFAOYSA-N
MW492.21 g/mol
LogP5.57
Rot. Bonds5

About 4-[(4-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]-3-bromoaniline

4-[(4-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]-3-bromoaniline (PubChem CID 166131884) has the molecular formula C21H20Br2N2O2 and a molecular weight of 492.21 g/mol. Its IUPAC name is 4-[(4-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]-3-bromoaniline.

Molecular Properties

Compound Name4-[(4-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]-3-bromoaniline
PubChem CID166131884
Molecular FormulaC21H20Br2N2O2
Molecular Weight492.21 g/mol
Exact Mass489.99
IUPAC Name4-[(4-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]-3-bromoaniline
SMILESCOc1cccc(OC)c1C(c1ccc(N)cc1Br)c1ccc(N)cc1Br
InChIInChI=1S/C21H20Br2N2O2/c1-26-18-4-3-5-19(27-2)21(18)20(14-8-6-12(24)10-16(14)22)15-9-7-13(25)11-17(15)23/h3-11,20H,24-25H2,1-2H3
InChIKeyRPNIWXZZHDFBMZ-UHFFFAOYSA-N
XLogP5.57
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.21
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[chloro-(2,6-dimethoxyphenyl)methyl]-4-methoxybenzene
CID 63434919
(2-bromo-4-fluorophenyl)-(2,6-dimethoxyphenyl)methanol
CID 115838561
4-bromo-3-methoxyaniline;iron
CID 158491783
2-bromo-1-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-4-methoxybenzene
CID 65433099
1-(2-bromo-4-fluorophenyl)-1-(2,6-dimethoxyphenyl)-N-methylmethanamine
CID 105052115
(5-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methanone
CID 116811602
[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]hydrazine
CID 105208713
(2-bromo-4,5-dimethoxyphenyl)-(2-bromo-4-fluorophenyl)methanamine
CID 43118265
1-bromo-2-(1-fluoroethyl)-3-methoxybenzene
CID 84696327
4-[(1R)-1-aminopropyl]-3-bromoaniline
CID 131173181
4-[(4-amino-2-methoxyphenyl)-[4-[4-[bis(4-amino-2-methoxyphenyl)methyl]phenyl]phenyl]methyl]-3-methoxyaniline
CID 146642834
(2-bromo-5-methoxyphenyl)-(2,6-dimethoxyphenyl)methanol
CID 105131581

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]-3-bromoaniline?
The IUPAC name of 4-[(4-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]-3-bromoaniline (CID 166131884) is 4-[(4-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]-3-bromoaniline.
What is the SMILES notation for 4-[(4-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]-3-bromoaniline?
The canonical SMILES for 4-[(4-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]-3-bromoaniline is COc1cccc(OC)c1C(c1ccc(N)cc1Br)c1ccc(N)cc1Br.
What is the InChIKey of 4-[(4-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]-3-bromoaniline?
The InChIKey is RPNIWXZZHDFBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2N2O2/c1-26-18-4-3-5-19(27-2)21(18)20(14-8-6-12(24)10-16(14)22)15-9-7-13(25)11-17(15)23/h3-11,20H,24-25H2,1-2H3.
What are the key properties of 4-[(4-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]-3-bromoaniline?
4-[(4-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]-3-bromoaniline has a molecular weight of 492.21 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]-3-bromoaniline is sourced from PubChem (CID 166131884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).