5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline

C17H29BrN2O — CID 63691375

IUPAC5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline
SMILESCCOCCN(CC)c1cc(Br)ccc1CNCC(C)C
InChIInChI=1S/C17H29BrN2O/c1-5-20(9-10-21-6-2)17-11-16(18)8-7-15(17)13-19-12-14(3)4/h7-8,11,14,19H,5-6,9-10,12-13H2,1-4H3
InChIKeyVBXNKWKIJXZGBS-UHFFFAOYSA-N
MW357.34 g/mol
LogP4.06
Rot. Bonds10

About 5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline

5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline (PubChem CID 63691375) has the molecular formula C17H29BrN2O and a molecular weight of 357.34 g/mol. Its IUPAC name is 5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline.

Molecular Properties

Compound Name5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline
PubChem CID63691375
Molecular FormulaC17H29BrN2O
Molecular Weight357.34 g/mol
Exact Mass356.15
IUPAC Name5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline
SMILESCCOCCN(CC)c1cc(Br)ccc1CNCC(C)C
InChIInChI=1S/C17H29BrN2O/c1-5-20(9-10-21-6-2)17-11-16(18)8-7-15(17)13-19-12-14(3)4/h7-8,11,14,19H,5-6,9-10,12-13H2,1-4H3
InChIKeyVBXNKWKIJXZGBS-UHFFFAOYSA-N
XLogP4.06
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.06
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-[bis(2-ethoxyethyl)amino]-4-bromophenyl]methanol
CID 82951904
5-bromo-N-(2-methoxyethyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 55146082
5-bromo-N-ethyl-N-(2-methoxyethyl)-2-(methylaminomethyl)aniline
CID 54949226
5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-methylsulfanylethyl)aniline
CID 112662299
5-chloro-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 114851380
3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
CID 63070706
N-ethyl-4-fluoro-N-(2-methoxyethyl)-2-[(2-methylpropylamino)methyl]aniline
CID 63059193
5-bromo-2-[(cyclopropylamino)methyl]-N-ethyl-N-(2-methoxyethyl)aniline
CID 61447057
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 973105
5-bromo-N,N-diethyl-2-(methylaminomethyl)aniline
CID 43280334
4-bromo-2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114904069
2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline
CID 63697741

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline?
The IUPAC name of 5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline (CID 63691375) is 5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline.
What is the SMILES notation for 5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline?
The canonical SMILES for 5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline is CCOCCN(CC)c1cc(Br)ccc1CNCC(C)C.
What is the InChIKey of 5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline?
The InChIKey is VBXNKWKIJXZGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O/c1-5-20(9-10-21-6-2)17-11-16(18)8-7-15(17)13-19-12-14(3)4/h7-8,11,14,19H,5-6,9-10,12-13H2,1-4H3.
What are the key properties of 5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline?
5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline has a molecular weight of 357.34 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methylpropylamino)methyl]aniline is sourced from PubChem (CID 63691375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).