3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline

C15H24BrNO2 — CID 54853170

IUPAC3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline
SMILESCCCOCCOc1c(N)cc(C(C)(C)C)cc1Br
InChIInChI=1S/C15H24BrNO2/c1-5-6-18-7-8-19-14-12(16)9-11(10-13(14)17)15(2,3)4/h9-10H,5-8,17H2,1-4H3
InChIKeyRRAXRJNIJYJBIJ-UHFFFAOYSA-N
MW330.27 g/mol
LogP4.13
Rot. Bonds6

About 3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline

3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline (PubChem CID 54853170) has the molecular formula C15H24BrNO2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline
PubChem CID54853170
Molecular FormulaC15H24BrNO2
Molecular Weight330.27 g/mol
Exact Mass329.10
IUPAC Name3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline
SMILESCCCOCCOc1c(N)cc(C(C)(C)C)cc1Br
InChIInChI=1S/C15H24BrNO2/c1-5-6-18-7-8-19-14-12(16)9-11(10-13(14)17)15(2,3)4/h9-10H,5-8,17H2,1-4H3
InChIKeyRRAXRJNIJYJBIJ-UHFFFAOYSA-N
XLogP4.13
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 54.13
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-fluoro-2-(2-propoxyethoxy)aniline
CID 106449299
5-bromo-3-methyl-2-(2-propoxyethoxy)aniline
CID 54853076
1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone
CID 106449370
3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline
CID 54853561
3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 103177316
4-chloro-5-fluoro-6-(2-propoxyethoxy)benzene-1,3-diamine
CID 103553765
5-bromo-4-(2-butoxyethoxy)pyridin-3-amine
CID 103518731
3-bromo-2-butoxy-5-tert-butylbenzaldehyde
CID 87533116
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 107742570
3-bromo-5-fluoro-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408888
3-bromo-5-tert-butylbenzene-1,2-diamine
CID 58536691
5-bromo-4-propoxypyridin-3-amine
CID 103518752

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline?
The IUPAC name of 3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline (CID 54853170) is 3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline.
What is the SMILES notation for 3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline?
The canonical SMILES for 3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline is CCCOCCOc1c(N)cc(C(C)(C)C)cc1Br.
What is the InChIKey of 3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline?
The InChIKey is RRAXRJNIJYJBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO2/c1-5-6-18-7-8-19-14-12(16)9-11(10-13(14)17)15(2,3)4/h9-10H,5-8,17H2,1-4H3.
What are the key properties of 3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline?
3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline has a molecular weight of 330.27 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline is sourced from PubChem (CID 54853170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).