3-bromo-4-[2-(diethylamino)ethoxy]-5-methoxyaniline

C13H21BrN2O2 — CID 3024523

IUPAC3-bromo-4-[2-(diethylamino)ethoxy]-5-methoxyaniline
SMILESCCN(CC)CCOc1c(Br)cc(N)cc1OC
InChIInChI=1S/C13H21BrN2O2/c1-4-16(5-2)6-7-18-13-11(14)8-10(15)9-12(13)17-3/h8-9H,4-7,15H2,1-3H3
InChIKeyXCKKGVCQHHFKOB-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.76
Rot. Bonds7

About 3-bromo-4-[2-(diethylamino)ethoxy]-5-methoxyaniline

3-bromo-4-[2-(diethylamino)ethoxy]-5-methoxyaniline (PubChem CID 3024523) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 3-bromo-4-[2-(diethylamino)ethoxy]-5-methoxyaniline.

Molecular Properties

Compound Name3-bromo-4-[2-(diethylamino)ethoxy]-5-methoxyaniline
PubChem CID3024523
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name3-bromo-4-[2-(diethylamino)ethoxy]-5-methoxyaniline
SMILESCCN(CC)CCOc1c(Br)cc(N)cc1OC
InChIInChI=1S/C13H21BrN2O2/c1-4-16(5-2)6-7-18-13-11(14)8-10(15)9-12(13)17-3/h8-9H,4-7,15H2,1-3H3
InChIKeyXCKKGVCQHHFKOB-UHFFFAOYSA-N
XLogP2.76
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N,N-diethylethanamine
CID 43622229
3-[2-(diethylamino)ethoxy]-5-methoxyaniline
CID 80748413
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292
1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine
CID 60907302
1-bromo-3-methoxy-5-methyl-2-propoxybenzene
CID 19887974
1-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794
[3-bromo-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]methanol
CID 43622685
2-bromo-6-methoxybenzene-1,4-diamine
CID 10889334
3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde
CID 22687475
3-bromo-N,5-dimethoxy-4-propoxybenzamide
CID 51279320
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
CID 81114817

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(diethylamino)ethoxy]-5-methoxyaniline?
The IUPAC name of 3-bromo-4-[2-(diethylamino)ethoxy]-5-methoxyaniline (CID 3024523) is 3-bromo-4-[2-(diethylamino)ethoxy]-5-methoxyaniline.
What is the SMILES notation for 3-bromo-4-[2-(diethylamino)ethoxy]-5-methoxyaniline?
The canonical SMILES for 3-bromo-4-[2-(diethylamino)ethoxy]-5-methoxyaniline is CCN(CC)CCOc1c(Br)cc(N)cc1OC.
What is the InChIKey of 3-bromo-4-[2-(diethylamino)ethoxy]-5-methoxyaniline?
The InChIKey is XCKKGVCQHHFKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-4-16(5-2)6-7-18-13-11(14)8-10(15)9-12(13)17-3/h8-9H,4-7,15H2,1-3H3.
What are the key properties of 3-bromo-4-[2-(diethylamino)ethoxy]-5-methoxyaniline?
3-bromo-4-[2-(diethylamino)ethoxy]-5-methoxyaniline has a molecular weight of 317.23 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(diethylamino)ethoxy]-5-methoxyaniline is sourced from PubChem (CID 3024523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).