4-(1-iodopropan-2-yl)-3-methylphenol

C10H13IO — CID 122668073

IUPAC4-(1-iodopropan-2-yl)-3-methylphenol
SMILESCc1cc(O)ccc1C(C)CI
InChIInChI=1S/C10H13IO/c1-7-5-9(12)3-4-10(7)8(2)6-11/h3-5,8,12H,6H2,1-2H3
InChIKeyXTWDRUDPAVRXAL-UHFFFAOYSA-N
MW276.12 g/mol
LogP3.24
Rot. Bonds2

About 4-(1-iodopropan-2-yl)-3-methylphenol

4-(1-iodopropan-2-yl)-3-methylphenol (PubChem CID 122668073) has the molecular formula C10H13IO and a molecular weight of 276.12 g/mol. Its IUPAC name is 4-(1-iodopropan-2-yl)-3-methylphenol.

Molecular Properties

Compound Name4-(1-iodopropan-2-yl)-3-methylphenol
PubChem CID122668073
Molecular FormulaC10H13IO
Molecular Weight276.12 g/mol
Exact Mass276.00
IUPAC Name4-(1-iodopropan-2-yl)-3-methylphenol
SMILESCc1cc(O)ccc1C(C)CI
InChIInChI=1S/C10H13IO/c1-7-5-9(12)3-4-10(7)8(2)6-11/h3-5,8,12H,6H2,1-2H3
InChIKeyXTWDRUDPAVRXAL-UHFFFAOYSA-N
XLogP3.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 53.24
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

4-butan-2-yl-3-methylphenol
CID 21413615
3-(4-hydroxy-2-methylphenyl)butyl thiocyanate
CID 112717332
4-[(1S)-1-amino-2-methylpropyl]-3-methylphenol
CID 55254730
4-(1-hydrazinylethyl)-3-methylphenol
CID 53402333
4-[(1S,2R)-1-amino-2-hydroxypropyl]-3-methylphenol
CID 130650619
4-[(1R)-1-amino-2-hydroxyethyl]-3-methylphenol
CID 66513632
methyl 2-(4-hydroxy-2-methylphenyl)propanoate
CID 131289275
4-[chloro(methylsulfanyl)methyl]-3-methylphenol
CID 90471845
4-[(1R)-1-aminopentyl]-3-methylphenol
CID 55253511
4-(1-methoxybutan-2-yl)-3-methylphenol
CID 156826769
3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid
CID 171877297
3-methyl-4-(1-sulfanyltridecyl)phenol
CID 88827718

Frequently Asked Questions

What is the IUPAC name of 4-(1-iodopropan-2-yl)-3-methylphenol?
The IUPAC name of 4-(1-iodopropan-2-yl)-3-methylphenol (CID 122668073) is 4-(1-iodopropan-2-yl)-3-methylphenol.
What is the SMILES notation for 4-(1-iodopropan-2-yl)-3-methylphenol?
The canonical SMILES for 4-(1-iodopropan-2-yl)-3-methylphenol is Cc1cc(O)ccc1C(C)CI.
What is the InChIKey of 4-(1-iodopropan-2-yl)-3-methylphenol?
The InChIKey is XTWDRUDPAVRXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO/c1-7-5-9(12)3-4-10(7)8(2)6-11/h3-5,8,12H,6H2,1-2H3.
What are the key properties of 4-(1-iodopropan-2-yl)-3-methylphenol?
4-(1-iodopropan-2-yl)-3-methylphenol has a molecular weight of 276.12 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-iodopropan-2-yl)-3-methylphenol is sourced from PubChem (CID 122668073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).