2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline

C16H18BrNO3 — CID 43344247

IUPAC2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(OC)c(CNc2ccccc2Br)c(OC)c1
InChIInChI=1S/C16H18BrNO3/c1-19-11-8-15(20-2)12(16(9-11)21-3)10-18-14-7-5-4-6-13(14)17/h4-9,18H,10H2,1-3H3
InChIKeyBTWQVDLWCHMUNV-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.09
Rot. Bonds6

About 2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline

2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline (PubChem CID 43344247) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline
PubChem CID43344247
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(OC)c(CNc2ccccc2Br)c(OC)c1
InChIInChI=1S/C16H18BrNO3/c1-19-11-8-15(20-2)12(16(9-11)21-3)10-18-14-7-5-4-6-13(14)17/h4-9,18H,10H2,1-3H3
InChIKeyBTWQVDLWCHMUNV-UHFFFAOYSA-N
XLogP4.09
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline
CID 82893200
N-[(2-bromophenyl)methyl]-2,5-dimethoxyaniline
CID 23767629
5-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]pyridin-2-amine
CID 86054296
3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline
CID 43344262
2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile
CID 114881040
N-[(2-bromo-4,6-dimethoxyphenyl)methyl]propan-2-amine
CID 115735467
2,5-dibromo-N-[(2,4-dimethoxyphenyl)methyl]aniline
CID 43736641
2-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110653218
3-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2-methylaniline
CID 107630358
2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroaniline
CID 107633034
N-(2-bromophenyl)-N'-[(2-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 62555090
3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline
CID 61166179

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline?
The IUPAC name of 2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline (CID 43344247) is 2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline?
The canonical SMILES for 2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline is COc1cc(OC)c(CNc2ccccc2Br)c(OC)c1.
What is the InChIKey of 2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline?
The InChIKey is BTWQVDLWCHMUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-19-11-8-15(20-2)12(16(9-11)21-3)10-18-14-7-5-4-6-13(14)17/h4-9,18H,10H2,1-3H3.
What are the key properties of 2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline?
2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline has a molecular weight of 352.23 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 43344247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).