2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol

C12H15NO2 — CID 117114738

IUPAC2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1ccccc1CN=C=O
InChIInChI=1S/C12H15NO2/c1-12(2,8-14)11-6-4-3-5-10(11)7-13-9-15/h3-6,14H,7-8H2,1-2H3
InChIKeyAYFSFLLPFGYUBP-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.79
Rot. Bonds4

About 2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol

2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol (PubChem CID 117114738) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol
PubChem CID117114738
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1ccccc1CN=C=O
InChIInChI=1S/C12H15NO2/c1-12(2,8-14)11-6-4-3-5-10(11)7-13-9-15/h3-6,14H,7-8H2,1-2H3
InChIKeyAYFSFLLPFGYUBP-UHFFFAOYSA-N
XLogP1.79
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
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-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene
CID 117286606
2-[2-[(dimethylamino)methyl]phenyl]-2-methylpropan-1-ol
CID 117296837
2-(isocyanatomethyl)phenol
CID 89330095
1,2-bis(isocyanatomethyl)benzene;butan-1-ol
CID 162082726
1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene
CID 117326264
1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
CID 87694803
1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene
CID 23503935
2-[2,3-bis(1-hydroxy-2-methylpropan-2-yl)phenyl]-2-methylpropan-1-ol
CID 67918759
1-[2-(isocyanatomethyl)phenyl]-1-methylurea
CID 117293248
1-(1-isocyanato-2-methylpropan-2-yl)-2-prop-1-en-2-ylbenzene
CID 57206517
2-chloro-1-(isocyanatomethyl)-3-methylbenzene
CID 117278986
1-bromo-3-(isocyanatomethyl)-2-methylbenzene
CID 117324681

Frequently Asked Questions

What is the IUPAC name of 2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol?
The IUPAC name of 2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol (CID 117114738) is 2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol is CC(C)(CO)c1ccccc1CN=C=O.
What is the InChIKey of 2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol?
The InChIKey is AYFSFLLPFGYUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-12(2,8-14)11-6-4-3-5-10(11)7-13-9-15/h3-6,14H,7-8H2,1-2H3.
What are the key properties of 2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol?
2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol has a molecular weight of 205.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 117114738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).