3-bromo-5-methoxy-N-octan-2-ylaniline

C15H24BrNO — CID 82857926

IUPAC3-bromo-5-methoxy-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1cc(Br)cc(OC)c1
InChIInChI=1S/C15H24BrNO/c1-4-5-6-7-8-12(2)17-14-9-13(16)10-15(11-14)18-3/h9-12,17H,4-8H2,1-3H3
InChIKeyBGPWQWDQIYABEV-UHFFFAOYSA-N
MW314.27 g/mol
LogP5.23
Rot. Bonds8

About 3-bromo-5-methoxy-N-octan-2-ylaniline

3-bromo-5-methoxy-N-octan-2-ylaniline (PubChem CID 82857926) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-octan-2-ylaniline.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-octan-2-ylaniline
PubChem CID82857926
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name3-bromo-5-methoxy-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1cc(Br)cc(OC)c1
InChIInChI=1S/C15H24BrNO/c1-4-5-6-7-8-12(2)17-14-9-13(16)10-15(11-14)18-3/h9-12,17H,4-8H2,1-3H3
InChIKeyBGPWQWDQIYABEV-UHFFFAOYSA-N
XLogP5.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.27
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-5-methoxy-N-octan-2-ylaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-octan-2-ylaniline?
The IUPAC name of 3-bromo-5-methoxy-N-octan-2-ylaniline (CID 82857926) is 3-bromo-5-methoxy-N-octan-2-ylaniline.
What is the SMILES notation for 3-bromo-5-methoxy-N-octan-2-ylaniline?
The canonical SMILES for 3-bromo-5-methoxy-N-octan-2-ylaniline is CCCCCCC(C)Nc1cc(Br)cc(OC)c1.
What is the InChIKey of 3-bromo-5-methoxy-N-octan-2-ylaniline?
The InChIKey is BGPWQWDQIYABEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-4-5-6-7-8-12(2)17-14-9-13(16)10-15(11-14)18-3/h9-12,17H,4-8H2,1-3H3.
What are the key properties of 3-bromo-5-methoxy-N-octan-2-ylaniline?
3-bromo-5-methoxy-N-octan-2-ylaniline has a molecular weight of 314.27 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-N-octan-2-ylaniline is sourced from PubChem (CID 82857926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).