N-(4-chloro-2-methylbutyl)-3-iodobenzamide

C12H15ClINO — CID 114306257

IUPACN-(4-chloro-2-methylbutyl)-3-iodobenzamide
SMILESCC(CCCl)CNC(=O)c1cccc(I)c1
InChIInChI=1S/C12H15ClINO/c1-9(5-6-13)8-15-12(16)10-3-2-4-11(14)7-10/h2-4,7,9H,5-6,8H2,1H3,(H,15,16)
InChIKeyOQKKLEKJEHOIQJ-UHFFFAOYSA-N
MW351.62 g/mol
LogP3.29
Rot. Bonds5

About N-(4-chloro-2-methylbutyl)-3-iodobenzamide

N-(4-chloro-2-methylbutyl)-3-iodobenzamide (PubChem CID 114306257) has the molecular formula C12H15ClINO and a molecular weight of 351.62 g/mol. Its IUPAC name is N-(4-chloro-2-methylbutyl)-3-iodobenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylbutyl)-3-iodobenzamide
PubChem CID114306257
Molecular FormulaC12H15ClINO
Molecular Weight351.62 g/mol
Exact Mass350.99
IUPAC NameN-(4-chloro-2-methylbutyl)-3-iodobenzamide
SMILESCC(CCCl)CNC(=O)c1cccc(I)c1
InChIInChI=1S/C12H15ClINO/c1-9(5-6-13)8-15-12(16)10-3-2-4-11(14)7-10/h2-4,7,9H,5-6,8H2,1H3,(H,15,16)
InChIKeyOQKKLEKJEHOIQJ-UHFFFAOYSA-N
XLogP3.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.62
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorobutan-2-yl)-3-iodobenzamide
CID 83187759
N-(2-bromopropyl)-3-iodobenzamide
CID 114308846
3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide
CID 103212434
N-(2-amino-3-hydroxybutyl)-3-iodobenzamide
CID 64539149
3-chloro-N-(4-chloro-2-methylbutyl)-4-hydroxybenzamide
CID 114306044
N-(2-bromo-4-methylpentyl)-3-iodobenzamide
CID 107157571
N-(4-chloro-2-methylbutyl)-2-methylpyridine-4-carboxamide
CID 106754217
3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide
CID 114306190
N-(1-chloropropan-2-yl)-3-iodobenzamide
CID 114299662
N-[2-(2-hydroxyethyl)pentyl]-3-iodobenzamide
CID 103722668
N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-iodobenzamide
CID 76952996
N-(2-bromo-3-methoxypropyl)-3-iodobenzamide
CID 114310082

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylbutyl)-3-iodobenzamide?
The IUPAC name of N-(4-chloro-2-methylbutyl)-3-iodobenzamide (CID 114306257) is N-(4-chloro-2-methylbutyl)-3-iodobenzamide.
What is the SMILES notation for N-(4-chloro-2-methylbutyl)-3-iodobenzamide?
The canonical SMILES for N-(4-chloro-2-methylbutyl)-3-iodobenzamide is CC(CCCl)CNC(=O)c1cccc(I)c1.
What is the InChIKey of N-(4-chloro-2-methylbutyl)-3-iodobenzamide?
The InChIKey is OQKKLEKJEHOIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClINO/c1-9(5-6-13)8-15-12(16)10-3-2-4-11(14)7-10/h2-4,7,9H,5-6,8H2,1H3,(H,15,16).
What are the key properties of N-(4-chloro-2-methylbutyl)-3-iodobenzamide?
N-(4-chloro-2-methylbutyl)-3-iodobenzamide has a molecular weight of 351.62 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylbutyl)-3-iodobenzamide is sourced from PubChem (CID 114306257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).