3-bromo-4-iodo-N-propylaniline

C9H11BrIN — CID 130499837

IUPAC3-bromo-4-iodo-N-propylaniline
SMILESCCCNc1ccc(I)c(Br)c1
InChIInChI=1S/C9H11BrIN/c1-2-5-12-7-3-4-9(11)8(10)6-7/h3-4,6,12H,2,5H2,1H3
InChIKeyHURCOOOCBPQEHN-UHFFFAOYSA-N
MW340.00 g/mol
LogP3.88
Rot. Bonds3

About 3-bromo-4-iodo-N-propylaniline

3-bromo-4-iodo-N-propylaniline (PubChem CID 130499837) has the molecular formula C9H11BrIN and a molecular weight of 340.00 g/mol. Its IUPAC name is 3-bromo-4-iodo-N-propylaniline.

Molecular Properties

Compound Name3-bromo-4-iodo-N-propylaniline
PubChem CID130499837
Molecular FormulaC9H11BrIN
Molecular Weight340.00 g/mol
Exact Mass338.91
IUPAC Name3-bromo-4-iodo-N-propylaniline
SMILESCCCNc1ccc(I)c(Br)c1
InChIInChI=1S/C9H11BrIN/c1-2-5-12-7-3-4-9(11)8(10)6-7/h3-4,6,12H,2,5H2,1H3
InChIKeyHURCOOOCBPQEHN-UHFFFAOYSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.00
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-iodoanilino)butan-2-ol
CID 130499884
3-bromo-4-fluoro-N-propylaniline
CID 104776158
(2S)-1-(3-bromo-4-iodoanilino)propan-2-ol
CID 130499916
3-bromo-N-[(2-fluorophenyl)methyl]-4-iodoaniline
CID 114262005
3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline
CID 114262038
2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide
CID 113230608
3-bromo-4-iodo-N-(2-phenylpropyl)aniline
CID 114261902
3-bromo-N-(ethylsulfonimidoyl)-4-iodoaniline
CID 164656022
3-bromo-N-dodecyl-4-fluoroaniline
CID 104777613
3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline
CID 114261964
2-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol
CID 114261908
3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 113242506

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodo-N-propylaniline?
The IUPAC name of 3-bromo-4-iodo-N-propylaniline (CID 130499837) is 3-bromo-4-iodo-N-propylaniline.
What is the SMILES notation for 3-bromo-4-iodo-N-propylaniline?
The canonical SMILES for 3-bromo-4-iodo-N-propylaniline is CCCNc1ccc(I)c(Br)c1.
What is the InChIKey of 3-bromo-4-iodo-N-propylaniline?
The InChIKey is HURCOOOCBPQEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrIN/c1-2-5-12-7-3-4-9(11)8(10)6-7/h3-4,6,12H,2,5H2,1H3.
What are the key properties of 3-bromo-4-iodo-N-propylaniline?
3-bromo-4-iodo-N-propylaniline has a molecular weight of 340.00 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-iodo-N-propylaniline is sourced from PubChem (CID 130499837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).