2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide

C12H16BrIN2O — CID 113230608

IUPAC2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CNc1ccc(I)c(Br)c1
InChIInChI=1S/C12H16BrIN2O/c1-3-8(2)16-12(17)7-15-9-4-5-11(14)10(13)6-9/h4-6,8,15H,3,7H2,1-2H3,(H,16,17)
InChIKeySQLPOPMNETUYEX-UHFFFAOYSA-N
MW411.08 g/mol
LogP3.38
Rot. Bonds5

About 2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide

2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide (PubChem CID 113230608) has the molecular formula C12H16BrIN2O and a molecular weight of 411.08 g/mol. Its IUPAC name is 2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide
PubChem CID113230608
Molecular FormulaC12H16BrIN2O
Molecular Weight411.08 g/mol
Exact Mass409.95
IUPAC Name2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CNc1ccc(I)c(Br)c1
InChIInChI=1S/C12H16BrIN2O/c1-3-8(2)16-12(17)7-15-9-4-5-11(14)10(13)6-9/h4-6,8,15H,3,7H2,1-2H3,(H,16,17)
InChIKeySQLPOPMNETUYEX-UHFFFAOYSA-N
XLogP3.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.08
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3-bromo-4-iodoanilino)propan-2-ol
CID 130499916
1-(3-bromo-4-iodoanilino)butan-2-ol
CID 130499884
N-[3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]phenyl]propanamide
CID 54833021
N-butan-2-yl-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
CID 60721340
2-(2-bromo-5-methylanilino)-N-butan-2-ylacetamide
CID 82713327
4-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-N-tert-butylbenzamide
CID 54834741
2-(3-acetylanilino)-N-[(2R)-butan-2-yl]acetamide
CID 32897161
N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide
CID 62317351
3-bromo-4-iodo-N-propylaniline
CID 130499837
N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide
CID 114262117
N-butan-2-yl-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 54835244
2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide
CID 102847112

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide?
The IUPAC name of 2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide (CID 113230608) is 2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide.
What is the SMILES notation for 2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide?
The canonical SMILES for 2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide is CCC(C)NC(=O)CNc1ccc(I)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide?
The InChIKey is SQLPOPMNETUYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrIN2O/c1-3-8(2)16-12(17)7-15-9-4-5-11(14)10(13)6-9/h4-6,8,15H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide?
2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide has a molecular weight of 411.08 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide is sourced from PubChem (CID 113230608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).