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

C13H21BrN2O — CID 62910434

IUPAC2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
SMILESCNC(C)c1ccc(N(C)CCOC)c(Br)c1
InChIInChI=1S/C13H21BrN2O/c1-10(15-2)11-5-6-13(12(14)9-11)16(3)7-8-17-4/h5-6,9-10,15H,7-8H2,1-4H3
InChIKeyNNTIIBBXROXUNJ-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.81
Rot. Bonds6

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

2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline (PubChem CID 62910434) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
PubChem CID62910434
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
SMILESCNC(C)c1ccc(N(C)CCOC)c(Br)c1
InChIInChI=1S/C13H21BrN2O/c1-10(15-2)11-5-6-13(12(14)9-11)16(3)7-8-17-4/h5-6,9-10,15H,7-8H2,1-4H3
InChIKeyNNTIIBBXROXUNJ-UHFFFAOYSA-N
XLogP2.81
TPSA24.50 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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-ethyl-N-(2-methoxyethyl)-4-[1-(methylamino)ethyl]aniline
CID 55131115
N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62907620
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline
CID 79476608
2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline
CID 62912370
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline
CID 63532074
2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline
CID 55133038
2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 63533609
2-bromo-N-(4-fluorophenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62912041
2-bromo-N-[(2-fluorophenyl)methyl]-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910220
2-bromo-N-(furan-3-ylmethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62908366
(1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82950797
2-bromo-4-[1-(ethylamino)ethyl]-N-(1-methoxypropan-2-yl)-N-methylaniline
CID 62912192

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline?
The IUPAC name of 2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline (CID 62910434) is 2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline.
What is the SMILES notation for 2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline?
The canonical SMILES for 2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline is CNC(C)c1ccc(N(C)CCOC)c(Br)c1.
What is the InChIKey of 2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline?
The InChIKey is NNTIIBBXROXUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-10(15-2)11-5-6-13(12(14)9-11)16(3)7-8-17-4/h5-6,9-10,15H,7-8H2,1-4H3.
What are the key properties of 2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline?
2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline has a molecular weight of 301.23 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline is sourced from PubChem (CID 62910434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).