1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene

C13H19IO2 — CID 101441058

IUPAC1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene
SMILESCOc1ccc(CO[C@H](CI)C(C)C)cc1
InChIInChI=1S/C13H19IO2/c1-10(2)13(8-14)16-9-11-4-6-12(15-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3/t13-/m1/s1
InChIKeyYVKWDDWCLVSOGD-CYBMUJFWSA-N
MW334.20 g/mol
LogP3.67
Rot. Bonds6

About 1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene

1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene (PubChem CID 101441058) has the molecular formula C13H19IO2 and a molecular weight of 334.20 g/mol. Its IUPAC name is 1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene
PubChem CID101441058
Molecular FormulaC13H19IO2
Molecular Weight334.20 g/mol
Exact Mass334.04
IUPAC Name1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene
SMILESCOc1ccc(CO[C@H](CI)C(C)C)cc1
InChIInChI=1S/C13H19IO2/c1-10(2)13(8-14)16-9-11-4-6-12(15-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3/t13-/m1/s1
InChIKeyYVKWDDWCLVSOGD-CYBMUJFWSA-N
XLogP3.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.67
H-Bond Donors ≤ 50
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

1-(1-bromoethoxymethyl)-4-methoxybenzene
CID 56989997
1-methoxy-4-[[(E)-7,7,7-trifluoro-6-iodo-2-methylhept-5-en-3-yl]oxymethyl]benzene
CID 132503968
(2S,3S,4S)-2,3-bis[(4-methoxyphenyl)methoxy]pentane-1,4-diol
CID 121460426
1-[[bis[(4-methoxyphenyl)methoxy]methoxy-[(4-methoxyphenyl)methoxy]methoxy]methyl]-4-methoxybenzene
CID 66849270
1-methoxy-4-(1-methylsulfanylethoxymethyl)benzene
CID 146253972
(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
(2S,3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylbutan-2-ol
CID 121462720
1-(3-iodo-2-methoxypropyl)-4-methoxybenzene
CID 131862517
(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 11118487
(2R,3S)-3-[(4-bromophenyl)methoxy]-4-[(4-methoxyphenyl)methoxy]butan-2-ol
CID 141348712
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene?
The IUPAC name of 1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene (CID 101441058) is 1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene?
The canonical SMILES for 1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene is COc1ccc(CO[C@H](CI)C(C)C)cc1.
What is the InChIKey of 1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene?
The InChIKey is YVKWDDWCLVSOGD-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19IO2/c1-10(2)13(8-14)16-9-11-4-6-12(15-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3/t13-/m1/s1.
What are the key properties of 1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene?
1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene has a molecular weight of 334.20 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene is sourced from PubChem (CID 101441058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).