3-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-N-methylaniline

C17H21BrN2 — CID 115212306

IUPAC3-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-N-methylaniline
SMILESCNc1cccc(CN(C)CCc2ccc(Br)cc2)c1
InChIInChI=1S/C17H21BrN2/c1-19-17-5-3-4-15(12-17)13-20(2)11-10-14-6-8-16(18)9-7-14/h3-9,12,19H,10-11,13H2,1-2H3
InChIKeyXBFWYPLVRMEMIU-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.17
Rot. Bonds6

About 3-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-N-methylaniline

3-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-N-methylaniline (PubChem CID 115212306) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 3-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-N-methylaniline.

Molecular Properties

Compound Name3-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-N-methylaniline
PubChem CID115212306
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC Name3-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-N-methylaniline
SMILESCNc1cccc(CN(C)CCc2ccc(Br)cc2)c1
InChIInChI=1S/C17H21BrN2/c1-19-17-5-3-4-15(12-17)13-20(2)11-10-14-6-8-16(18)9-7-14/h3-9,12,19H,10-11,13H2,1-2H3
InChIKeyXBFWYPLVRMEMIU-UHFFFAOYSA-N
XLogP4.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(4-bromophenyl)methyl-methylamino]methyl]-N-methylaniline
CID 115212240
3-[[(4-fluorophenyl)methyl-methylamino]methyl]-N-methylaniline
CID 115212239
3-(bromomethyl)-N-methylaniline
CID 147410245
3-N-[2-(4-fluorophenyl)ethyl]-1-N,3-N-dimethylbenzene-1,3-diamine
CID 117041162
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-[(4-chloro-N-methylanilino)methyl]-N-methylaniline
CID 115212134
N-[(4-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60777785
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-phenylethanamine
CID 782861
2-(4-bromophenyl)-N-methyl-N-[[1-(methylaminomethyl)cyclobutyl]methyl]ethanamine
CID 115246309
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
N,2-dimethyl-N-[[3-(methylamino)phenyl]methyl]aniline
CID 115212159
[3-(methylamino)phenyl]methanesulfonamide
CID 71121973

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-N-methylaniline?
The IUPAC name of 3-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-N-methylaniline (CID 115212306) is 3-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-N-methylaniline.
What is the SMILES notation for 3-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-N-methylaniline?
The canonical SMILES for 3-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-N-methylaniline is CNc1cccc(CN(C)CCc2ccc(Br)cc2)c1.
What is the InChIKey of 3-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-N-methylaniline?
The InChIKey is XBFWYPLVRMEMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-19-17-5-3-4-15(12-17)13-20(2)11-10-14-6-8-16(18)9-7-14/h3-9,12,19H,10-11,13H2,1-2H3.
What are the key properties of 3-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-N-methylaniline?
3-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-N-methylaniline has a molecular weight of 333.27 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-N-methylaniline is sourced from PubChem (CID 115212306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).