N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide

C15H22INO2 — CID 107860093

IUPACN-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide
SMILESCc1cccc(OCCC(=O)NC(CI)C(C)C)c1
InChIInChI=1S/C15H22INO2/c1-11(2)14(10-16)17-15(18)7-8-19-13-6-4-5-12(3)9-13/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,17,18)
InChIKeyCSIOAIBWAXNJBM-UHFFFAOYSA-N
MW375.25 g/mol
LogP3.34
Rot. Bonds7

About N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide

N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide (PubChem CID 107860093) has the molecular formula C15H22INO2 and a molecular weight of 375.25 g/mol. Its IUPAC name is N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide
PubChem CID107860093
Molecular FormulaC15H22INO2
Molecular Weight375.25 g/mol
Exact Mass375.07
IUPAC NameN-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide
SMILESCc1cccc(OCCC(=O)NC(CI)C(C)C)c1
InChIInChI=1S/C15H22INO2/c1-11(2)14(10-16)17-15(18)7-8-19-13-6-4-5-12(3)9-13/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,17,18)
InChIKeyCSIOAIBWAXNJBM-UHFFFAOYSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 53.34
H-Bond Donors ≤ 51
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-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide
CID 114299616
3-(3-methylphenoxy)-N-(1-phenylethyl)propanamide
CID 43006794
N-[(2S)-1-aminopropan-2-yl]-3-(3-methylphenoxy)propanamide;hydrochloride
CID 120508578
(2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid
CID 61143659
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide
CID 62094235
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methylphenoxy)propanamide
CID 2469859
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
N'-acetyl-3-(3-methylphenoxy)propanehydrazide
CID 30905648
3-(3-bromophenoxy)-N-(1-hydroxy-4-methylpentan-3-yl)propanamide
CID 103782567
N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide
CID 113275332
[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid
CID 174135595

Frequently Asked Questions

What is the IUPAC name of N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide?
The IUPAC name of N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide (CID 107860093) is N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide.
What is the SMILES notation for N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide?
The canonical SMILES for N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide is Cc1cccc(OCCC(=O)NC(CI)C(C)C)c1.
What is the InChIKey of N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide?
The InChIKey is CSIOAIBWAXNJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22INO2/c1-11(2)14(10-16)17-15(18)7-8-19-13-6-4-5-12(3)9-13/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,17,18).
What are the key properties of N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide?
N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide has a molecular weight of 375.25 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide is sourced from PubChem (CID 107860093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).