2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline

C17H21BrN2O — CID 82956592

IUPAC2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline
SMILESCOc1ccc(CN(C)c2ccc(Br)cc2C(C)N)cc1
InChIInChI=1S/C17H21BrN2O/c1-12(19)16-10-14(18)6-9-17(16)20(2)11-13-4-7-15(21-3)8-5-13/h4-10,12H,11,19H2,1-3H3
InChIKeyLFNAGPPRASEODN-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.11
Rot. Bonds5

About 2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline

2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline (PubChem CID 82956592) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline.

Molecular Properties

Compound Name2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline
PubChem CID82956592
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline
SMILESCOc1ccc(CN(C)c2ccc(Br)cc2C(C)N)cc1
InChIInChI=1S/C17H21BrN2O/c1-12(19)16-10-14(18)6-9-17(16)20(2)11-13-4-7-15(21-3)8-5-13/h4-10,12H,11,19H2,1-3H3
InChIKeyLFNAGPPRASEODN-UHFFFAOYSA-N
XLogP4.11
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(4-methoxyphenyl)methyl]-N,2-dimethylaniline
CID 22042659
4-(1-aminoethyl)-2-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 62909906
2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 82972283
2-(1-aminoethyl)-4-bromo-N-(2-methoxyethyl)-N-methylaniline
CID 82971357
2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 82967969
2-(1-aminoethyl)-4-fluoro-N-[(4-fluorophenyl)methyl]-N-methylaniline
CID 61412975
2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 82968298
2-(1-aminopropyl)-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 115994942
2-(1-aminoethyl)-5-bromo-N-[(3-bromophenyl)methyl]-N-methylaniline
CID 82972205
2-(1-aminoethyl)-4-bromo-N-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 82971650
2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 107081022
2-[(1R)-1-aminoethyl]-N-[(4-chlorophenyl)methyl]-N-methylaniline
CID 78934580

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline?
The IUPAC name of 2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline (CID 82956592) is 2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline.
What is the SMILES notation for 2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline?
The canonical SMILES for 2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline is COc1ccc(CN(C)c2ccc(Br)cc2C(C)N)cc1.
What is the InChIKey of 2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline?
The InChIKey is LFNAGPPRASEODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-12(19)16-10-14(18)6-9-17(16)20(2)11-13-4-7-15(21-3)8-5-13/h4-10,12H,11,19H2,1-3H3.
What are the key properties of 2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline?
2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline has a molecular weight of 349.27 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline is sourced from PubChem (CID 82956592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).