3-bromo-5-(3-methoxypropoxymethyl)aniline

C11H16BrNO2 — CID 103350346

IUPAC3-bromo-5-(3-methoxypropoxymethyl)aniline
SMILESCOCCCOCc1cc(N)cc(Br)c1
InChIInChI=1S/C11H16BrNO2/c1-14-3-2-4-15-8-9-5-10(12)7-11(13)6-9/h5-7H,2-4,8,13H2,1H3
InChIKeyNOHLMWDABMPUGM-UHFFFAOYSA-N
MW274.16 g/mol
LogP2.58
Rot. Bonds6

About 3-bromo-5-(3-methoxypropoxymethyl)aniline

3-bromo-5-(3-methoxypropoxymethyl)aniline (PubChem CID 103350346) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is 3-bromo-5-(3-methoxypropoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(3-methoxypropoxymethyl)aniline
PubChem CID103350346
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name3-bromo-5-(3-methoxypropoxymethyl)aniline
SMILESCOCCCOCc1cc(N)cc(Br)c1
InChIInChI=1S/C11H16BrNO2/c1-14-3-2-4-15-8-9-5-10(12)7-11(13)6-9/h5-7H,2-4,8,13H2,1H3
InChIKeyNOHLMWDABMPUGM-UHFFFAOYSA-N
XLogP2.58
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-bromo-5-(2-butoxyethoxymethyl)aniline
CID 103350307
3-bromo-5-(propoxymethyl)aniline
CID 103350334
3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline
CID 103350319
1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179398
3-bromo-5-(2-methoxyethylsulfanylmethyl)aniline
CID 103351171
3-methoxy-5-[2-(2-methoxyethoxy)ethoxymethyl]aniline
CID 104560296
3-bromo-5-(2-methoxyethoxy)aniline
CID 103588174
4-methoxybutyl 3-amino-5-bromobenzoate
CID 113437101
3-bromo-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 103588205
3-bromo-5-(3-ethoxypropoxy)aniline
CID 103588246
2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179412
1-ethyl-4-(3-methoxypropoxymethyl)benzene
CID 160710352

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-methoxypropoxymethyl)aniline?
The IUPAC name of 3-bromo-5-(3-methoxypropoxymethyl)aniline (CID 103350346) is 3-bromo-5-(3-methoxypropoxymethyl)aniline.
What is the SMILES notation for 3-bromo-5-(3-methoxypropoxymethyl)aniline?
The canonical SMILES for 3-bromo-5-(3-methoxypropoxymethyl)aniline is COCCCOCc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-(3-methoxypropoxymethyl)aniline?
The InChIKey is NOHLMWDABMPUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-14-3-2-4-15-8-9-5-10(12)7-11(13)6-9/h5-7H,2-4,8,13H2,1H3.
What are the key properties of 3-bromo-5-(3-methoxypropoxymethyl)aniline?
3-bromo-5-(3-methoxypropoxymethyl)aniline has a molecular weight of 274.16 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-methoxypropoxymethyl)aniline is sourced from PubChem (CID 103350346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).