2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline

C16H27BrN2O — CID 63697741

IUPAC2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline
SMILESCCNC(C)c1ccc(N(CC)CCOCC)c(Br)c1
InChIInChI=1S/C16H27BrN2O/c1-5-18-13(4)14-8-9-16(15(17)12-14)19(6-2)10-11-20-7-3/h8-9,12-13,18H,5-7,10-11H2,1-4H3
InChIKeyNIODVLRSSPCLBM-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.98
Rot. Bonds9

About 2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline

2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline (PubChem CID 63697741) has the molecular formula C16H27BrN2O and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline
PubChem CID63697741
Molecular FormulaC16H27BrN2O
Molecular Weight343.31 g/mol
Exact Mass342.13
IUPAC Name2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline
SMILESCCNC(C)c1ccc(N(CC)CCOCC)c(Br)c1
InChIInChI=1S/C16H27BrN2O/c1-5-18-13(4)14-8-9-16(15(17)12-14)19(6-2)10-11-20-7-3/h8-9,12-13,18H,5-7,10-11H2,1-4H3
InChIKeyNIODVLRSSPCLBM-UHFFFAOYSA-N
XLogP3.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[1-(ethylamino)ethyl]-N,N-dipropylaniline
CID 63532672
2-bromo-N-ethyl-N-(2-methoxyethyl)-4-[1-(methylamino)ethyl]aniline
CID 55131115
2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline
CID 55133038
N-(2-ethoxyethyl)-N-ethyl-2-fluoro-4-[1-(propylamino)ethyl]aniline
CID 63697582
2-bromo-4-[1-(ethylamino)ethyl]-N-(1-methoxypropan-2-yl)-N-methylaniline
CID 62912192
2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline
CID 62912370
2-chloro-N-(2-ethoxyethyl)-N-ethyl-4-[1-(methylamino)ethyl]aniline
CID 63697573
2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-pentylaniline
CID 63532676
4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline
CID 81055137
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
4-(1-aminoethyl)-2-bromo-N,N-diethylaniline
CID 62909492
4-[(1S)-1-aminoethyl]-2-bromo-N,N-diethylaniline
CID 63368146

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline?
The IUPAC name of 2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline (CID 63697741) is 2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline.
What is the SMILES notation for 2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline?
The canonical SMILES for 2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline is CCNC(C)c1ccc(N(CC)CCOCC)c(Br)c1.
What is the InChIKey of 2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline?
The InChIKey is NIODVLRSSPCLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O/c1-5-18-13(4)14-8-9-16(15(17)12-14)19(6-2)10-11-20-7-3/h8-9,12-13,18H,5-7,10-11H2,1-4H3.
What are the key properties of 2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline?
2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline has a molecular weight of 343.31 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline is sourced from PubChem (CID 63697741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).