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

C17H21BrN2O — CID 62909906

IUPAC4-(1-aminoethyl)-2-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline
SMILESCOc1ccc(CN(C)c2ccc(C(C)N)cc2Br)cc1
InChIInChI=1S/C17H21BrN2O/c1-12(19)14-6-9-17(16(18)10-14)20(2)11-13-4-7-15(21-3)8-5-13/h4-10,12H,11,19H2,1-3H3
InChIKeyYCHNYPDDCGMGBN-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.11
Rot. Bonds5

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

4-(1-aminoethyl)-2-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline (PubChem CID 62909906) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 4-(1-aminoethyl)-2-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline.

Molecular Properties

Compound Name4-(1-aminoethyl)-2-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline
PubChem CID62909906
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name4-(1-aminoethyl)-2-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline
SMILESCOc1ccc(CN(C)c2ccc(C(C)N)cc2Br)cc1
InChIInChI=1S/C17H21BrN2O/c1-12(19)14-6-9-17(16(18)10-14)20(2)11-13-4-7-15(21-3)8-5-13/h4-10,12H,11,19H2,1-3H3
InChIKeyYCHNYPDDCGMGBN-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-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline
CID 63532832
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-4-ylmethyl)aniline
CID 78934605
4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-4-ylmethyl)aniline
CID 55190467
2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 82956592
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 78934602
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 78934682
4-(1-aminoethyl)-2-bromo-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 63534132
4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline
CID 104870977
2-[4-(1-aminoethyl)-2-bromo-N-methylanilino]ethanol
CID 62909377
1-[3-fluoro-4-[(4-methoxyphenyl)methyl-methylamino]phenyl]ethanol
CID 61417600
1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol
CID 55188528
4-(1-aminoethyl)-2-bromo-N-[(2-fluorophenyl)methyl]-N-methylaniline
CID 62910058

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-2-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline?
The IUPAC name of 4-(1-aminoethyl)-2-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline (CID 62909906) is 4-(1-aminoethyl)-2-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline.
What is the SMILES notation for 4-(1-aminoethyl)-2-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline?
The canonical SMILES for 4-(1-aminoethyl)-2-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline is COc1ccc(CN(C)c2ccc(C(C)N)cc2Br)cc1.
What is the InChIKey of 4-(1-aminoethyl)-2-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline?
The InChIKey is YCHNYPDDCGMGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-12(19)14-6-9-17(16(18)10-14)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 4-(1-aminoethyl)-2-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline?
4-(1-aminoethyl)-2-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 4-(1-aminoethyl)-2-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline is sourced from PubChem (CID 62909906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).