N-(4-iodobutyl)-2,4-dimethylbenzamide

C13H18INO — CID 106846408

IUPACN-(4-iodobutyl)-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCCCI)c(C)c1
InChIInChI=1S/C13H18INO/c1-10-5-6-12(11(2)9-10)13(16)15-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyOEMOECAVPSOXDF-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.25
Rot. Bonds5

About N-(4-iodobutyl)-2,4-dimethylbenzamide

N-(4-iodobutyl)-2,4-dimethylbenzamide (PubChem CID 106846408) has the molecular formula C13H18INO and a molecular weight of 331.20 g/mol. Its IUPAC name is N-(4-iodobutyl)-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(4-iodobutyl)-2,4-dimethylbenzamide
PubChem CID106846408
Molecular FormulaC13H18INO
Molecular Weight331.20 g/mol
Exact Mass331.04
IUPAC NameN-(4-iodobutyl)-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCCCI)c(C)c1
InChIInChI=1S/C13H18INO/c1-10-5-6-12(11(2)9-10)13(16)15-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyOEMOECAVPSOXDF-UHFFFAOYSA-N
XLogP3.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.25
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

2-fluoro-N-(5-iodopentyl)-4-methylbenzamide
CID 107322226
N-(5-bromopentyl)-2,4-dimethylbenzamide
CID 107321862
N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide
CID 19656256
2,4-dimethyl-N-(3-propan-2-yloxypropyl)benzamide
CID 56920695
ethane;N-(2-methoxyethyl)-2,4-dimethylbenzamide
CID 178149105
N-(5-iodopentyl)-3,4-dimethylbenzamide
CID 107322453
N-[3-(4-fluorophenyl)propyl]-2,4-dimethylbenzamide
CID 100720245
1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide
CID 139952452
N-(3-aminobutyl)-2,4-dimethylbenzamide
CID 63254051
2,4-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
CID 86929041
N-(6-iodohexyl)-2,6-dimethylpyridine-3-carboxamide
CID 114008693
2,4-dimethyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 27823691

Frequently Asked Questions

What is the IUPAC name of N-(4-iodobutyl)-2,4-dimethylbenzamide?
The IUPAC name of N-(4-iodobutyl)-2,4-dimethylbenzamide (CID 106846408) is N-(4-iodobutyl)-2,4-dimethylbenzamide.
What is the SMILES notation for N-(4-iodobutyl)-2,4-dimethylbenzamide?
The canonical SMILES for N-(4-iodobutyl)-2,4-dimethylbenzamide is Cc1ccc(C(=O)NCCCCI)c(C)c1.
What is the InChIKey of N-(4-iodobutyl)-2,4-dimethylbenzamide?
The InChIKey is OEMOECAVPSOXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO/c1-10-5-6-12(11(2)9-10)13(16)15-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of N-(4-iodobutyl)-2,4-dimethylbenzamide?
N-(4-iodobutyl)-2,4-dimethylbenzamide has a molecular weight of 331.20 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodobutyl)-2,4-dimethylbenzamide is sourced from PubChem (CID 106846408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).