3-bromo-5-octoxyaniline

C14H22BrNO — CID 103588114

IUPAC3-bromo-5-octoxyaniline
SMILESCCCCCCCCOc1cc(N)cc(Br)c1
InChIInChI=1S/C14H22BrNO/c1-2-3-4-5-6-7-8-17-14-10-12(15)9-13(16)11-14/h9-11H,2-8,16H2,1H3
InChIKeyHWUBFKRIYATWHJ-UHFFFAOYSA-N
MW300.24 g/mol
LogP4.77
Rot. Bonds8

About 3-bromo-5-octoxyaniline

3-bromo-5-octoxyaniline (PubChem CID 103588114) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-bromo-5-octoxyaniline.

Molecular Properties

Compound Name3-bromo-5-octoxyaniline
PubChem CID103588114
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name3-bromo-5-octoxyaniline
SMILESCCCCCCCCOc1cc(N)cc(Br)c1
InChIInChI=1S/C14H22BrNO/c1-2-3-4-5-6-7-8-17-14-10-12(15)9-13(16)11-14/h9-11H,2-8,16H2,1H3
InChIKeyHWUBFKRIYATWHJ-UHFFFAOYSA-N
XLogP4.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-5-octoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-5-(3-ethoxypropoxy)aniline
CID 103588246
3-(3-amino-5-bromophenoxy)propan-1-ol
CID 103588186
3-bromo-5-(2-methoxyethoxy)aniline
CID 103588174
3-bromo-5-(2-ethylsulfonylethoxy)aniline
CID 103588124
1-bromo-3-fluoro-5-pentoxybenzene
CID 79015676
3-bromo-5-(2-ethylsulfanylethoxy)aniline
CID 103588150
5-(3-amino-5-bromophenoxy)pentanenitrile
CID 103588013
3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 103588250
3-bromo-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 103588205
3-pentoxy-5-(trifluoromethyl)aniline
CID 82995842
1,3-dibromo-5-propoxybenzene
CID 58270933
3-butoxy-5-methylaniline
CID 112648427

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-octoxyaniline?
The IUPAC name of 3-bromo-5-octoxyaniline (CID 103588114) is 3-bromo-5-octoxyaniline.
What is the SMILES notation for 3-bromo-5-octoxyaniline?
The canonical SMILES for 3-bromo-5-octoxyaniline is CCCCCCCCOc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-octoxyaniline?
The InChIKey is HWUBFKRIYATWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-2-3-4-5-6-7-8-17-14-10-12(15)9-13(16)11-14/h9-11H,2-8,16H2,1H3.
What are the key properties of 3-bromo-5-octoxyaniline?
3-bromo-5-octoxyaniline has a molecular weight of 300.24 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-octoxyaniline is sourced from PubChem (CID 103588114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).