4-bromo-3,5-dimethyl-N-nonylaniline

C17H28BrN — CID 107573583

IUPAC4-bromo-3,5-dimethyl-N-nonylaniline
SMILESCCCCCCCCCNc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C17H28BrN/c1-4-5-6-7-8-9-10-11-19-16-12-14(2)17(18)15(3)13-16/h12-13,19H,4-11H2,1-3H3
InChIKeyYGGJYYPVRIYOEJ-UHFFFAOYSA-N
MW326.32 g/mol
LogP6.23
Rot. Bonds9

About 4-bromo-3,5-dimethyl-N-nonylaniline

4-bromo-3,5-dimethyl-N-nonylaniline (PubChem CID 107573583) has the molecular formula C17H28BrN and a molecular weight of 326.32 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-N-nonylaniline.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-N-nonylaniline
PubChem CID107573583
Molecular FormulaC17H28BrN
Molecular Weight326.32 g/mol
Exact Mass325.14
IUPAC Name4-bromo-3,5-dimethyl-N-nonylaniline
SMILESCCCCCCCCCNc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C17H28BrN/c1-4-5-6-7-8-9-10-11-19-16-12-14(2)17(18)15(3)13-16/h12-13,19H,4-11H2,1-3H3
InChIKeyYGGJYYPVRIYOEJ-UHFFFAOYSA-N
XLogP6.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.32
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-3,5-dimethyl-N-nonylaniline 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 4-bromo-3,5-dimethyl-N-nonylaniline?
The IUPAC name of 4-bromo-3,5-dimethyl-N-nonylaniline (CID 107573583) is 4-bromo-3,5-dimethyl-N-nonylaniline.
What is the SMILES notation for 4-bromo-3,5-dimethyl-N-nonylaniline?
The canonical SMILES for 4-bromo-3,5-dimethyl-N-nonylaniline is CCCCCCCCCNc1cc(C)c(Br)c(C)c1.
What is the InChIKey of 4-bromo-3,5-dimethyl-N-nonylaniline?
The InChIKey is YGGJYYPVRIYOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN/c1-4-5-6-7-8-9-10-11-19-16-12-14(2)17(18)15(3)13-16/h12-13,19H,4-11H2,1-3H3.
What are the key properties of 4-bromo-3,5-dimethyl-N-nonylaniline?
4-bromo-3,5-dimethyl-N-nonylaniline has a molecular weight of 326.32 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-N-nonylaniline is sourced from PubChem (CID 107573583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).