[1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid

C15H22INO3 — CID 135373931

IUPAC[1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid
SMILESCCCC(OC)(c1ccccc1I)N(C(=O)O)C(C)C
InChIInChI=1S/C15H22INO3/c1-5-10-15(20-4,17(11(2)3)14(18)19)12-8-6-7-9-13(12)16/h6-9,11H,5,10H2,1-4H3,(H,18,19)
InChIKeyCLXQWBHYBGSEBY-UHFFFAOYSA-N
MW391.25 g/mol
LogP4.28
Rot. Bonds6

About [1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid

[1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid (PubChem CID 135373931) has the molecular formula C15H22INO3 and a molecular weight of 391.25 g/mol. Its IUPAC name is [1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid
PubChem CID135373931
Molecular FormulaC15H22INO3
Molecular Weight391.25 g/mol
Exact Mass391.06
IUPAC Name[1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid
SMILESCCCC(OC)(c1ccccc1I)N(C(=O)O)C(C)C
InChIInChI=1S/C15H22INO3/c1-5-10-15(20-4,17(11(2)3)14(18)19)12-8-6-7-9-13(12)16/h6-9,11H,5,10H2,1-4H3,(H,18,19)
InChIKeyCLXQWBHYBGSEBY-UHFFFAOYSA-N
XLogP4.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[1-(2-fluorophenyl)-1-(methoxymethoxy)propyl]-propan-2-ylcarbamic acid
CID 135373909
[(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate
CID 140610619
[(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate
CID 175407046
[(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate
CID 174741050
(2-iodophenyl)-[(2S)-2-methoxypropyl]carbamic acid
CID 90422752
[(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate
CID 140610646
2-ethyl-2-(2-iodophenyl)-4-trimethylsilylbutanoic acid
CID 139606604
[(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate
CID 141371940
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
[4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate
CID 174741142
3-(2-iodophenyl)-2,4-dimethylpentan-3-ol
CID 11974474
[2-ethyl-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]carbamic acid
CID 175293275

Frequently Asked Questions

What is the IUPAC name of [1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid?
The IUPAC name of [1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid (CID 135373931) is [1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid?
The canonical SMILES for [1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid is CCCC(OC)(c1ccccc1I)N(C(=O)O)C(C)C.
What is the InChIKey of [1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid?
The InChIKey is CLXQWBHYBGSEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22INO3/c1-5-10-15(20-4,17(11(2)3)14(18)19)12-8-6-7-9-13(12)16/h6-9,11H,5,10H2,1-4H3,(H,18,19).
What are the key properties of [1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid?
[1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid has a molecular weight of 391.25 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 135373931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).