1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene

C13H17NO2 — CID 163837675

IUPAC1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene
SMILESCCC(C)COc1ccc(CN=C=O)cc1
InChIInChI=1S/C13H17NO2/c1-3-11(2)9-16-13-6-4-12(5-7-13)8-14-10-15/h4-7,11H,3,8-9H2,1-2H3
InChIKeyOJFKSIURQAIMGU-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.95
Rot. Bonds6

About 1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene

1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene (PubChem CID 163837675) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene.

Molecular Properties

Compound Name1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene
PubChem CID163837675
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene
SMILESCCC(C)COc1ccc(CN=C=O)cc1
InChIInChI=1S/C13H17NO2/c1-3-11(2)9-16-13-6-4-12(5-7-13)8-14-10-15/h4-7,11H,3,8-9H2,1-2H3
InChIKeyOJFKSIURQAIMGU-UHFFFAOYSA-N
XLogP2.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene
CID 57430093
[4-(2-methylbutoxy)phenyl]methanamine
CID 62105657
2-[4-(2-methylbutoxy)phenyl]ethanamine
CID 62105840
[4-(2-methylbutoxy)phenyl]-(4-methylphenyl)diazene
CID 20667899
4-[(2S)-2-methylbutoxy]phenol
CID 1490310
1-[(2R)-2-chlorobutoxy]-4-[[4-[(2S)-2-methylbutoxy]phenyl]methyl]benzene
CID 134310401
1-[(2S)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene
CID 134310402
1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene
CID 134310399
[4-(2-methylbutoxy)phenyl] propanoate
CID 174669628
1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one
CID 170386830
1-[(2R)-2-methylbutyl]-4-(2-methylpropoxy)benzene
CID 144625021
5-heptyl-2-[4-(2-methylbutoxy)phenyl]pyridine
CID 67813109

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene?
The IUPAC name of 1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene (CID 163837675) is 1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene.
What is the SMILES notation for 1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene?
The canonical SMILES for 1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene is CCC(C)COc1ccc(CN=C=O)cc1.
What is the InChIKey of 1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene?
The InChIKey is OJFKSIURQAIMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-11(2)9-16-13-6-4-12(5-7-13)8-14-10-15/h4-7,11H,3,8-9H2,1-2H3.
What are the key properties of 1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene?
1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene has a molecular weight of 219.28 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene is sourced from PubChem (CID 163837675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).