2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline

C14H23BrN2 — CID 55133038

IUPAC2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline
SMILESCCCN(CC)c1ccc(C(C)NC)cc1Br
InChIInChI=1S/C14H23BrN2/c1-5-9-17(6-2)14-8-7-12(10-13(14)15)11(3)16-4/h7-8,10-11,16H,5-6,9H2,1-4H3
InChIKeyQIOZTMKHUNYCFF-UHFFFAOYSA-N
MW299.26 g/mol
LogP3.97
Rot. Bonds6

About 2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline

2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline (PubChem CID 55133038) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is 2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline.

Molecular Properties

Compound Name2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline
PubChem CID55133038
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC Name2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline
SMILESCCCN(CC)c1ccc(C(C)NC)cc1Br
InChIInChI=1S/C14H23BrN2/c1-5-9-17(6-2)14-8-7-12(10-13(14)15)11(3)16-4/h7-8,10-11,16H,5-6,9H2,1-4H3
InChIKeyQIOZTMKHUNYCFF-UHFFFAOYSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.97
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-ethyl-N-(2-methoxyethyl)-4-[1-(methylamino)ethyl]aniline
CID 55131115
2-bromo-4-[1-(ethylamino)ethyl]-N,N-dipropylaniline
CID 63532672
2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline
CID 63697741
2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910434
2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline
CID 63533861
4-[(1S)-1-aminoethyl]-2-bromo-N,N-diethylaniline
CID 63368146
4-(1-aminoethyl)-2-bromo-N,N-diethylaniline
CID 62909492
(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660554
2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-pentylaniline
CID 63532676
2-chloro-N-(2-ethoxyethyl)-N-ethyl-4-[1-(methylamino)ethyl]aniline
CID 63697573
N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62907620

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline?
The IUPAC name of 2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline (CID 55133038) is 2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline.
What is the SMILES notation for 2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline?
The canonical SMILES for 2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline is CCCN(CC)c1ccc(C(C)NC)cc1Br.
What is the InChIKey of 2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline?
The InChIKey is QIOZTMKHUNYCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-5-9-17(6-2)14-8-7-12(10-13(14)15)11(3)16-4/h7-8,10-11,16H,5-6,9H2,1-4H3.
What are the key properties of 2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline?
2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline has a molecular weight of 299.26 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline is sourced from PubChem (CID 55133038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).