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

C22H22BrNO2 — CID 2192356

IUPACN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
SMILESCOc1cc(CNc2cccc(C)c2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C22H22BrNO2/c1-16-7-6-10-19(11-16)24-14-18-12-20(23)22(21(13-18)25-2)26-15-17-8-4-3-5-9-17/h3-13,24H,14-15H2,1-2H3
InChIKeyXLNQPVOAYKJLCK-UHFFFAOYSA-N
MW412.33 g/mol
LogP5.96
Rot. Bonds7

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

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline (PubChem CID 2192356) has the molecular formula C22H22BrNO2 and a molecular weight of 412.33 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
PubChem CID2192356
Molecular FormulaC22H22BrNO2
Molecular Weight412.33 g/mol
Exact Mass411.08
IUPAC NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
SMILESCOc1cc(CNc2cccc(C)c2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C22H22BrNO2/c1-16-7-6-10-19(11-16)24-14-18-12-20(23)22(21(13-18)25-2)26-15-17-8-4-3-5-9-17/h3-13,24H,14-15H2,1-2H3
InChIKeyXLNQPVOAYKJLCK-UHFFFAOYSA-N
XLogP5.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5093368
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline
CID 5135171
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline
CID 126124145
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
CID 126125683
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid
CID 66528338
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylaniline
CID 126116176
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954
3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline
CID 3974934
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126116734
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126124848

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline?
The IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline (CID 2192356) is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline is COc1cc(CNc2cccc(C)c2)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline?
The InChIKey is XLNQPVOAYKJLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO2/c1-16-7-6-10-19(11-16)24-14-18-12-20(23)22(21(13-18)25-2)26-15-17-8-4-3-5-9-17/h3-13,24H,14-15H2,1-2H3.
What are the key properties of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline?
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline has a molecular weight of 412.33 g/mol, XLogP of 5.96, 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]-3-methylaniline is sourced from PubChem (CID 2192356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).