N-(1-chloro-4-methylpentan-2-yl)-3-hydroxy-4-iodobenzamide

C13H17ClINO2 — CID 114103948

IUPACN-(1-chloro-4-methylpentan-2-yl)-3-hydroxy-4-iodobenzamide
SMILESCC(C)CC(CCl)NC(=O)c1ccc(I)c(O)c1
InChIInChI=1S/C13H17ClINO2/c1-8(2)5-10(7-14)16-13(18)9-3-4-11(15)12(17)6-9/h3-4,6,8,10,17H,5,7H2,1-2H3,(H,16,18)
InChIKeyCHCZFISWCLFTOB-UHFFFAOYSA-N
MW381.64 g/mol
LogP3.38
Rot. Bonds5

About N-(1-chloro-4-methylpentan-2-yl)-3-hydroxy-4-iodobenzamide

N-(1-chloro-4-methylpentan-2-yl)-3-hydroxy-4-iodobenzamide (PubChem CID 114103948) has the molecular formula C13H17ClINO2 and a molecular weight of 381.64 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)-3-hydroxy-4-iodobenzamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)-3-hydroxy-4-iodobenzamide
PubChem CID114103948
Molecular FormulaC13H17ClINO2
Molecular Weight381.64 g/mol
Exact Mass381.00
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)-3-hydroxy-4-iodobenzamide
SMILESCC(C)CC(CCl)NC(=O)c1ccc(I)c(O)c1
InChIInChI=1S/C13H17ClINO2/c1-8(2)5-10(7-14)16-13(18)9-3-4-11(15)12(17)6-9/h3-4,6,8,10,17H,5,7H2,1-2H3,(H,16,18)
InChIKeyCHCZFISWCLFTOB-UHFFFAOYSA-N
XLogP3.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.64
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-chloro-4-methylpentan-2-yl)-3,4-dihydroxybenzamide
CID 107729002
N-(1-chloro-4-methylpentan-2-yl)naphthalene-2-carboxamide
CID 114300984
N-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide
CID 106155621
N-(1-chloro-4-methylpentan-2-yl)-2-iodobenzamide
CID 114300843
N-(1-chloro-4-methylpentan-2-yl)-3-fluoro-4-methoxybenzamide
CID 114300958
N-(1-bromo-4-methylpentan-2-yl)-3-chloro-4-hydroxybenzamide
CID 114311603
3-chloro-N-(1-chlorobutan-2-yl)-4-iodobenzamide
CID 103212326
3-hydroxy-N-(4-hydroxy-1-methoxybutan-2-yl)-4-iodobenzamide
CID 113434933
3-hydroxy-4-iodo-N-pent-4-en-2-ylbenzamide
CID 104628600
N-(1-cyclopropylethyl)-3-hydroxy-4-iodobenzamide
CID 104627471
4-hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-3-methylbenzamide
CID 103957663
3-chloro-N-(1-chloro-3-methoxypropan-2-yl)-4-iodobenzamide
CID 106182456

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-3-hydroxy-4-iodobenzamide?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-3-hydroxy-4-iodobenzamide (CID 114103948) is N-(1-chloro-4-methylpentan-2-yl)-3-hydroxy-4-iodobenzamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)-3-hydroxy-4-iodobenzamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)-3-hydroxy-4-iodobenzamide is CC(C)CC(CCl)NC(=O)c1ccc(I)c(O)c1.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)-3-hydroxy-4-iodobenzamide?
The InChIKey is CHCZFISWCLFTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClINO2/c1-8(2)5-10(7-14)16-13(18)9-3-4-11(15)12(17)6-9/h3-4,6,8,10,17H,5,7H2,1-2H3,(H,16,18).
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)-3-hydroxy-4-iodobenzamide?
N-(1-chloro-4-methylpentan-2-yl)-3-hydroxy-4-iodobenzamide has a molecular weight of 381.64 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 N-(1-chloro-4-methylpentan-2-yl)-3-hydroxy-4-iodobenzamide is sourced from PubChem (CID 114103948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).