2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide

C13H17ClINO — CID 107859884

IUPAC2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(CI)C(C)C)c1Cl
InChIInChI=1S/C13H17ClINO/c1-8(2)11(7-15)16-13(17)10-6-4-5-9(3)12(10)14/h4-6,8,11H,7H2,1-3H3,(H,16,17)
InChIKeyACGNKQIERPFIOH-UHFFFAOYSA-N
MW365.64 g/mol
LogP3.84
Rot. Bonds4

About 2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide

2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide (PubChem CID 107859884) has the molecular formula C13H17ClINO and a molecular weight of 365.64 g/mol. Its IUPAC name is 2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide
PubChem CID107859884
Molecular FormulaC13H17ClINO
Molecular Weight365.64 g/mol
Exact Mass365.00
IUPAC Name2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(CI)C(C)C)c1Cl
InChIInChI=1S/C13H17ClINO/c1-8(2)11(7-15)16-13(17)10-6-4-5-9(3)12(10)14/h4-6,8,11H,7H2,1-3H3,(H,16,17)
InChIKeyACGNKQIERPFIOH-UHFFFAOYSA-N
XLogP3.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.64
LogP ≤ 53.84
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

3-bromo-2-chloro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107860048
2-chloro-3-fluoro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859993
3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide
CID 107859822
2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 83178225
N-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide
CID 107860038
2,6-dihydroxy-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859798
N-(1-iodo-3-methylbutan-2-yl)-4-methylthiophene-3-carboxamide
CID 107860042
2-chloro-3-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 81461590
2-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide
CID 103945018
4-bromo-2-chloro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859840
2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid
CID 139013520
methyl 2-[(2-chloro-3-methylbenzoyl)amino]pentanoate
CID 176962244

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide?
The IUPAC name of 2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide (CID 107859884) is 2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide.
What is the SMILES notation for 2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide?
The canonical SMILES for 2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide is Cc1cccc(C(=O)NC(CI)C(C)C)c1Cl.
What is the InChIKey of 2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide?
The InChIKey is ACGNKQIERPFIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClINO/c1-8(2)11(7-15)16-13(17)10-6-4-5-9(3)12(10)14/h4-6,8,11H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide?
2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide has a molecular weight of 365.64 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide is sourced from PubChem (CID 107859884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).