3-chloro-N-(4-iodobutyl)-2-methylbenzamide

C12H15ClINO — CID 107100317

IUPAC3-chloro-N-(4-iodobutyl)-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)NCCCCI
InChIInChI=1S/C12H15ClINO/c1-9-10(5-4-6-11(9)13)12(16)15-8-3-2-7-14/h4-6H,2-3,7-8H2,1H3,(H,15,16)
InChIKeyGMMNAAYVSAUWTE-UHFFFAOYSA-N
MW351.62 g/mol
LogP3.59
Rot. Bonds5

About 3-chloro-N-(4-iodobutyl)-2-methylbenzamide

3-chloro-N-(4-iodobutyl)-2-methylbenzamide (PubChem CID 107100317) has the molecular formula C12H15ClINO and a molecular weight of 351.62 g/mol. Its IUPAC name is 3-chloro-N-(4-iodobutyl)-2-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(4-iodobutyl)-2-methylbenzamide
PubChem CID107100317
Molecular FormulaC12H15ClINO
Molecular Weight351.62 g/mol
Exact Mass350.99
IUPAC Name3-chloro-N-(4-iodobutyl)-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)NCCCCI
InChIInChI=1S/C12H15ClINO/c1-9-10(5-4-6-11(9)13)12(16)15-8-3-2-7-14/h4-6H,2-3,7-8H2,1H3,(H,15,16)
InChIKeyGMMNAAYVSAUWTE-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(3-iodopropyl)-2-methylbenzamide
CID 107100281
3-chloro-2-fluoro-N-(4-iodobutyl)benzamide
CID 106846240
2,3-dichloro-N-(3-iodopropyl)benzamide
CID 114504005
1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide
CID 139952452
2-hydroxy-N-(3-iodopropyl)-3-methylbenzamide
CID 114504231
N-(6-iodohexyl)naphthalene-1-carboxamide
CID 107848597
2-chloro-N-undecylbenzamide
CID 3373978
2-chloro-N-(4-chlorobutyl)benzamide
CID 106845467
2,3-difluoro-N-(3-iodopropyl)benzamide
CID 114504531
N-(5-iodopentyl)-3-methyl-2-nitrobenzamide
CID 107322295
3-chloro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzamide
CID 107168176
3-chloro-2-fluoro-N-nonylbenzamide
CID 91722725

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-iodobutyl)-2-methylbenzamide?
The IUPAC name of 3-chloro-N-(4-iodobutyl)-2-methylbenzamide (CID 107100317) is 3-chloro-N-(4-iodobutyl)-2-methylbenzamide.
What is the SMILES notation for 3-chloro-N-(4-iodobutyl)-2-methylbenzamide?
The canonical SMILES for 3-chloro-N-(4-iodobutyl)-2-methylbenzamide is Cc1c(Cl)cccc1C(=O)NCCCCI.
What is the InChIKey of 3-chloro-N-(4-iodobutyl)-2-methylbenzamide?
The InChIKey is GMMNAAYVSAUWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClINO/c1-9-10(5-4-6-11(9)13)12(16)15-8-3-2-7-14/h4-6H,2-3,7-8H2,1H3,(H,15,16).
What are the key properties of 3-chloro-N-(4-iodobutyl)-2-methylbenzamide?
3-chloro-N-(4-iodobutyl)-2-methylbenzamide has a molecular weight of 351.62 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-iodobutyl)-2-methylbenzamide is sourced from PubChem (CID 107100317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).