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

C13H20BrNO — CID 54853204

IUPAC3-bromo-5-ethyl-2-(3-methylbutoxy)aniline
SMILESCCc1cc(N)c(OCCC(C)C)c(Br)c1
InChIInChI=1S/C13H20BrNO/c1-4-10-7-11(14)13(12(15)8-10)16-6-5-9(2)3/h7-9H,4-6,15H2,1-3H3
InChIKeySGKZKQAHNZZWMX-UHFFFAOYSA-N
MW286.21 g/mol
LogP4.02
Rot. Bonds5

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

3-bromo-5-ethyl-2-(3-methylbutoxy)aniline (PubChem CID 54853204) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-bromo-5-ethyl-2-(3-methylbutoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-ethyl-2-(3-methylbutoxy)aniline
PubChem CID54853204
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name3-bromo-5-ethyl-2-(3-methylbutoxy)aniline
SMILESCCc1cc(N)c(OCCC(C)C)c(Br)c1
InChIInChI=1S/C13H20BrNO/c1-4-10-7-11(14)13(12(15)8-10)16-6-5-9(2)3/h7-9H,4-6,15H2,1-3H3
InChIKeySGKZKQAHNZZWMX-UHFFFAOYSA-N
XLogP4.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 54.02
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

5-ethyl-2-(3-methylbutoxy)aniline
CID 54853197
2,6-dibromo-4-ethylaniline
CID 14043928
1-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 43622288
3,5-dibromo-4-(3-methylbutoxy)benzoic acid
CID 107738445
1,2-dibromo-4,5-bis(3-methylbutoxy)benzene
CID 69302382
5-bromo-2-(3-methylbutoxy)aniline
CID 26190377
1-ethyl-4-(3-methylbutoxy)benzene
CID 60722998
N-[[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-methoxyethanamine
CID 63057850
2-amino-3-bromo-5-ethylbenzenethiol
CID 82548295
[3,5-dibromo-4-(2-methylpropoxy)phenyl]methanamine
CID 107741240
(3,5-dibromo-4-propoxyphenyl)methanamine
CID 107741477
1-ethyl-3-(3-methylbutoxy)benzene
CID 64763822

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethyl-2-(3-methylbutoxy)aniline?
The IUPAC name of 3-bromo-5-ethyl-2-(3-methylbutoxy)aniline (CID 54853204) is 3-bromo-5-ethyl-2-(3-methylbutoxy)aniline.
What is the SMILES notation for 3-bromo-5-ethyl-2-(3-methylbutoxy)aniline?
The canonical SMILES for 3-bromo-5-ethyl-2-(3-methylbutoxy)aniline is CCc1cc(N)c(OCCC(C)C)c(Br)c1.
What is the InChIKey of 3-bromo-5-ethyl-2-(3-methylbutoxy)aniline?
The InChIKey is SGKZKQAHNZZWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-4-10-7-11(14)13(12(15)8-10)16-6-5-9(2)3/h7-9H,4-6,15H2,1-3H3.
What are the key properties of 3-bromo-5-ethyl-2-(3-methylbutoxy)aniline?
3-bromo-5-ethyl-2-(3-methylbutoxy)aniline has a molecular weight of 286.21 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethyl-2-(3-methylbutoxy)aniline is sourced from PubChem (CID 54853204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).