1-(3-isocyanobutoxymethyl)-4-methoxybenzene

C13H17NO2 — CID 86075538

IUPAC1-(3-isocyanobutoxymethyl)-4-methoxybenzene
SMILES[C-]#[N+]C(C)CCOCc1ccc(OC)cc1
InChIInChI=1S/C13H17NO2/c1-11(14-2)8-9-16-10-12-4-6-13(15-3)7-5-12/h4-7,11H,8-10H2,1,3H3
InChIKeyZWRPLGLRVYBESZ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.91
Rot. Bonds6

About 1-(3-isocyanobutoxymethyl)-4-methoxybenzene

1-(3-isocyanobutoxymethyl)-4-methoxybenzene (PubChem CID 86075538) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-(3-isocyanobutoxymethyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(3-isocyanobutoxymethyl)-4-methoxybenzene
PubChem CID86075538
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-(3-isocyanobutoxymethyl)-4-methoxybenzene
SMILES[C-]#[N+]C(C)CCOCc1ccc(OC)cc1
InChIInChI=1S/C13H17NO2/c1-11(14-2)8-9-16-10-12-4-6-13(15-3)7-5-12/h4-7,11H,8-10H2,1,3H3
InChIKeyZWRPLGLRVYBESZ-UHFFFAOYSA-N
XLogP2.91
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
(2R)-4-[(4-methoxyphenyl)methoxy]butane-1,2-diol
CID 44629947
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
(3S)-5-[(4-methoxyphenyl)methoxy]pent-1-yn-3-ol
CID 10878674
1-methoxy-4-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 102074732
methyl 3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylidenepentanoate
CID 11550899
5-[(4-methoxyphenyl)methoxy]-2-[3-[(4-methoxyphenyl)methoxy]propyl]pentan-1-ol
CID 11025823
2-[3-[(4-methoxyphenyl)methoxy]propyl]propane-1,3-diol
CID 24742721
(3R)-1-[(4-methoxyphenyl)methoxy]hex-5-yn-3-ol
CID 11042667
(3S)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 46900175
1-methoxy-4-(2-methylsulfanyloxyethoxymethyl)benzene
CID 143732018
(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158

Frequently Asked Questions

What is the IUPAC name of 1-(3-isocyanobutoxymethyl)-4-methoxybenzene?
The IUPAC name of 1-(3-isocyanobutoxymethyl)-4-methoxybenzene (CID 86075538) is 1-(3-isocyanobutoxymethyl)-4-methoxybenzene.
What is the SMILES notation for 1-(3-isocyanobutoxymethyl)-4-methoxybenzene?
The canonical SMILES for 1-(3-isocyanobutoxymethyl)-4-methoxybenzene is [C-]#[N+]C(C)CCOCc1ccc(OC)cc1.
What is the InChIKey of 1-(3-isocyanobutoxymethyl)-4-methoxybenzene?
The InChIKey is ZWRPLGLRVYBESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-11(14-2)8-9-16-10-12-4-6-13(15-3)7-5-12/h4-7,11H,8-10H2,1,3H3.
What are the key properties of 1-(3-isocyanobutoxymethyl)-4-methoxybenzene?
1-(3-isocyanobutoxymethyl)-4-methoxybenzene has a molecular weight of 219.28 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanobutoxymethyl)-4-methoxybenzene is sourced from PubChem (CID 86075538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).