2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline

C18H23BrN2 — CID 63532074

IUPAC2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline
SMILESCNC(C)c1ccc(N(C)Cc2ccccc2C)c(Br)c1
InChIInChI=1S/C18H23BrN2/c1-13-7-5-6-8-16(13)12-21(4)18-10-9-15(11-17(18)19)14(2)20-3/h5-11,14,20H,12H2,1-4H3
InChIKeyAPAOTLWXFLPGJS-UHFFFAOYSA-N
MW347.30 g/mol
LogP4.67
Rot. Bonds5

About 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline

2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline (PubChem CID 63532074) has the molecular formula C18H23BrN2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline
PubChem CID63532074
Molecular FormulaC18H23BrN2
Molecular Weight347.30 g/mol
Exact Mass346.10
IUPAC Name2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline
SMILESCNC(C)c1ccc(N(C)Cc2ccccc2C)c(Br)c1
InChIInChI=1S/C18H23BrN2/c1-13-7-5-6-8-16(13)12-21(4)18-10-9-15(11-17(18)19)14(2)20-3/h5-11,14,20H,12H2,1-4H3
InChIKeyAPAOTLWXFLPGJS-UHFFFAOYSA-N
XLogP4.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(2-fluorophenyl)methyl]-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910220
2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline
CID 61411745
N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62907620
4-fluoro-N-methyl-2-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline
CID 61411746
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline
CID 62908343
2-bromo-N-(furan-3-ylmethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62908366
4-(1-aminoethyl)-2-bromo-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 63534132
2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910434
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline
CID 79476608
N-[(2-chlorophenyl)methyl]-2-fluoro-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 61417200
2-chloro-N-[(2-fluorophenyl)methyl]-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62909903
4-[(1S)-1-aminoethyl]-2-bromo-N-[(2-chlorophenyl)methyl]-N-methylaniline
CID 63532532

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline?
The IUPAC name of 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline (CID 63532074) is 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline?
The canonical SMILES for 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline is CNC(C)c1ccc(N(C)Cc2ccccc2C)c(Br)c1.
What is the InChIKey of 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline?
The InChIKey is APAOTLWXFLPGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2/c1-13-7-5-6-8-16(13)12-21(4)18-10-9-15(11-17(18)19)14(2)20-3/h5-11,14,20H,12H2,1-4H3.
What are the key properties of 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline?
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline has a molecular weight of 347.30 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline is sourced from PubChem (CID 63532074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).