3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline

C12H18BrNO3 — CID 103408903

IUPAC3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
SMILESCOCCOCCCOc1c(N)cccc1Br
InChIInChI=1S/C12H18BrNO3/c1-15-8-9-16-6-3-7-17-12-10(13)4-2-5-11(12)14/h2,4-5H,3,6-9,14H2,1H3
InChIKeyWNSCJLCLTWJXRL-UHFFFAOYSA-N
MW304.18 g/mol
LogP2.46
Rot. Bonds8

About 3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline

3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline (PubChem CID 103408903) has the molecular formula C12H18BrNO3 and a molecular weight of 304.18 g/mol. Its IUPAC name is 3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline.

Molecular Properties

Compound Name3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
PubChem CID103408903
Molecular FormulaC12H18BrNO3
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC Name3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
SMILESCOCCOCCCOc1c(N)cccc1Br
InChIInChI=1S/C12H18BrNO3/c1-15-8-9-16-6-3-7-17-12-10(13)4-2-5-11(12)14/h2,4-5H,3,6-9,14H2,1H3
InChIKeyWNSCJLCLTWJXRL-UHFFFAOYSA-N
XLogP2.46
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410432
3-bromo-5-fluoro-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408888
[2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine
CID 103400825
1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564252
4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103400937
5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline
CID 114048423
3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 103177316
[2-bromo-6-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine
CID 103176691
4-[2-(3-methoxypropoxy)ethoxy]naphthalen-1-amine
CID 103177326
3-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 104563415
2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 60918283
2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate
CID 103178661

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline?
The IUPAC name of 3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline (CID 103408903) is 3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline.
What is the SMILES notation for 3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline?
The canonical SMILES for 3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline is COCCOCCCOc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline?
The InChIKey is WNSCJLCLTWJXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3/c1-15-8-9-16-6-3-7-17-12-10(13)4-2-5-11(12)14/h2,4-5H,3,6-9,14H2,1H3.
What are the key properties of 3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline?
3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline has a molecular weight of 304.18 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline is sourced from PubChem (CID 103408903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).