2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline

C17H20BrNO3 — CID 1115726

IUPAC2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2ccc(C)cc2Br)cc(OC)c1OC
InChIInChI=1S/C17H20BrNO3/c1-11-5-6-14(13(18)7-11)19-10-12-8-15(20-2)17(22-4)16(9-12)21-3/h5-9,19H,10H2,1-4H3
InChIKeyHXGWFXLZAHEBTL-UHFFFAOYSA-N
MW366.26 g/mol
LogP4.40
Rot. Bonds6

About 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline

2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline (PubChem CID 1115726) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
PubChem CID1115726
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2ccc(C)cc2Br)cc(OC)c1OC
InChIInChI=1S/C17H20BrNO3/c1-11-5-6-14(13(18)7-11)19-10-12-8-15(20-2)17(22-4)16(9-12)21-3/h5-9,19H,10H2,1-4H3
InChIKeyHXGWFXLZAHEBTL-UHFFFAOYSA-N
XLogP4.40
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline;oxalic acid
CID 17367543
2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline
CID 43683217
2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline
CID 43772637
N-benzyl-2-bromo-4-methylaniline
CID 11242845
3,5-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 23880433
4-bromo-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylaniline
CID 43226477
4-[(2-bromo-4-methylanilino)methyl]-2,6-dimethylphenol
CID 28932226
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-fluoro-5-methylaniline
CID 43772765
2,4-dibromo-N-[(3,4-dimethoxyphenyl)methyl]aniline
CID 43683051
2-methoxy-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 54865900
4-[(2-bromo-5-methylanilino)methyl]-2-methoxyphenol
CID 82762170
1-(2-bromo-4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 108866764

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The IUPAC name of 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline (CID 1115726) is 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The canonical SMILES for 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline is COc1cc(CNc2ccc(C)cc2Br)cc(OC)c1OC.
What is the InChIKey of 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The InChIKey is HXGWFXLZAHEBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-11-5-6-14(13(18)7-11)19-10-12-8-15(20-2)17(22-4)16(9-12)21-3/h5-9,19H,10H2,1-4H3.
What are the key properties of 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline has a molecular weight of 366.26 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 1115726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).