4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline

C13H21BrN2O — CID 81055137

IUPAC4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline
SMILESCCOCCN(C)c1ccc([C@H](C)N)cc1Br
InChIInChI=1S/C13H21BrN2O/c1-4-17-8-7-16(3)13-6-5-11(10(2)15)9-12(13)14/h5-6,9-10H,4,7-8,15H2,1-3H3/t10-/m0/s1
InChIKeyXPKBLEZBGZTSJH-JTQLQIEISA-N
MW301.23 g/mol
LogP2.94
Rot. Bonds6

About 4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline

4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline (PubChem CID 81055137) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline
PubChem CID81055137
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline
SMILESCCOCCN(C)c1ccc([C@H](C)N)cc1Br
InChIInChI=1S/C13H21BrN2O/c1-4-17-8-7-16(3)13-6-5-11(10(2)15)9-12(13)14/h5-6,9-10H,4,7-8,15H2,1-3H3/t10-/m0/s1
InChIKeyXPKBLEZBGZTSJH-JTQLQIEISA-N
XLogP2.94
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-aminoethyl)-2-bromo-N-methylanilino]ethanol
CID 62909377
N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63694904
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(2-phenylethyl)aniline
CID 79009092
4-(1-aminoethyl)-2-bromo-N-butan-2-yl-N-methylaniline
CID 62908844
4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline
CID 104870977
4-(1-aminoethyl)-2-bromo-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 63534132
1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol
CID 55188528
(1R)-1-[3-bromo-4-(2-ethoxyethoxy)phenyl]ethanamine
CID 78937706
4-[(1S)-1-aminoethyl]-2-bromo-N,N-diethylaniline
CID 63368146
4-(1-aminoethyl)-2-bromo-N,N-diethylaniline
CID 62909492
3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 82799716
4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline
CID 104868601

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline (CID 81055137) is 4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline is CCOCCN(C)c1ccc([C@H](C)N)cc1Br.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline?
The InChIKey is XPKBLEZBGZTSJH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-4-17-8-7-16(3)13-6-5-11(10(2)15)9-12(13)14/h5-6,9-10H,4,7-8,15H2,1-3H3/t10-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline?
4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline has a molecular weight of 301.23 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline is sourced from PubChem (CID 81055137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).