3-bromo-5-(2-methylbutoxy)aniline

C11H16BrNO — CID 103588278

IUPAC3-bromo-5-(2-methylbutoxy)aniline
SMILESCCC(C)COc1cc(N)cc(Br)c1
InChIInChI=1S/C11H16BrNO/c1-3-8(2)7-14-11-5-9(12)4-10(13)6-11/h4-6,8H,3,7,13H2,1-2H3
InChIKeyNMMZHIVBMAEOJN-UHFFFAOYSA-N
MW258.16 g/mol
LogP3.46
Rot. Bonds4

About 3-bromo-5-(2-methylbutoxy)aniline

3-bromo-5-(2-methylbutoxy)aniline (PubChem CID 103588278) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 3-bromo-5-(2-methylbutoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-(2-methylbutoxy)aniline
PubChem CID103588278
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name3-bromo-5-(2-methylbutoxy)aniline
SMILESCCC(C)COc1cc(N)cc(Br)c1
InChIInChI=1S/C11H16BrNO/c1-3-8(2)7-14-11-5-9(12)4-10(13)6-11/h4-6,8H,3,7,13H2,1-2H3
InChIKeyNMMZHIVBMAEOJN-UHFFFAOYSA-N
XLogP3.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-(2-methylpentoxy)aniline
CID 103588132
3-bromo-5-(2,2-difluoroethoxy)aniline
CID 99770347
3-bromo-5-octoxyaniline
CID 103588114
3-bromo-5-(2-methoxyethoxy)aniline
CID 103588174
3-bromo-5-(3-ethoxypropoxy)aniline
CID 103588246
3-bromo-5-(2-ethylsulfonylethoxy)aniline
CID 103588124
3-bromo-5-(2-ethylsulfanylethoxy)aniline
CID 103588150
4-bromo-3-(2-methylbutoxy)aniline
CID 103008806
3-(3-amino-5-bromophenoxy)propan-1-ol
CID 103588186
3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 103588250
3-bromo-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 103588205
3-(2-ethylbutoxy)-5-propan-2-yloxyaniline
CID 114208247

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methylbutoxy)aniline?
The IUPAC name of 3-bromo-5-(2-methylbutoxy)aniline (CID 103588278) is 3-bromo-5-(2-methylbutoxy)aniline.
What is the SMILES notation for 3-bromo-5-(2-methylbutoxy)aniline?
The canonical SMILES for 3-bromo-5-(2-methylbutoxy)aniline is CCC(C)COc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-(2-methylbutoxy)aniline?
The InChIKey is NMMZHIVBMAEOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-3-8(2)7-14-11-5-9(12)4-10(13)6-11/h4-6,8H,3,7,13H2,1-2H3.
What are the key properties of 3-bromo-5-(2-methylbutoxy)aniline?
3-bromo-5-(2-methylbutoxy)aniline has a molecular weight of 258.16 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methylbutoxy)aniline is sourced from PubChem (CID 103588278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).