2-isocyano-1-(4-methoxy-3-propan-2-ylphenyl)ethanol

C13H17NO2 — CID 5129872

IUPAC2-isocyano-1-(4-methoxy-3-propan-2-ylphenyl)ethanol
SMILES[C-]#[N+]CC(O)c1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C13H17NO2/c1-9(2)11-7-10(12(15)8-14-3)5-6-13(11)16-4/h5-7,9,12,15H,8H2,1-2,4H3
InChIKeyBXFYUAWAFMXTSW-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.77
Rot. Bonds4

About 2-isocyano-1-(4-methoxy-3-propan-2-ylphenyl)ethanol

2-isocyano-1-(4-methoxy-3-propan-2-ylphenyl)ethanol (PubChem CID 5129872) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-isocyano-1-(4-methoxy-3-propan-2-ylphenyl)ethanol.

Molecular Properties

Compound Name2-isocyano-1-(4-methoxy-3-propan-2-ylphenyl)ethanol
PubChem CID5129872
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-isocyano-1-(4-methoxy-3-propan-2-ylphenyl)ethanol
SMILES[C-]#[N+]CC(O)c1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C13H17NO2/c1-9(2)11-7-10(12(15)8-14-3)5-6-13(11)16-4/h5-7,9,12,15H,8H2,1-2,4H3
InChIKeyBXFYUAWAFMXTSW-UHFFFAOYSA-N
XLogP2.77
TPSA33.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(4-methoxy-3-propan-2-ylphenyl)ethanol
CID 116863189
4-hydroxy-4-(4-methoxy-3-propan-2-ylphenyl)butanamide
CID 112510486
2-amino-2-(4-methoxy-3-propan-2-ylphenyl)ethanol
CID 82077843
(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methanol
CID 116954636
amino-(2-methoxy-5-propan-2-ylphenyl)methanol
CID 116939602
3-(4-methoxy-3-propan-2-ylphenyl)butane-1-thiol
CID 83926790
1-(4-methoxy-3-propan-2-ylphenyl)-2-methylsulfanylethanamine
CID 116830269
3-amino-1-(4-methoxy-3-propan-2-ylphenyl)-1-(methylamino)propan-2-ol
CID 116957636
2-(4-methoxy-3-propan-2-ylphenyl)-2-(propan-2-ylamino)ethanol
CID 112512598
methane;1-methoxy-2,4-di(propan-2-yl)benzene;1-methyl-2,4-di(propan-2-yl)benzene
CID 158966469
1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine
CID 116962055
3-(dimethylamino)-3-(4-methoxy-3-propan-2-ylphenyl)-2-methylpropan-1-ol
CID 83926821

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1-(4-methoxy-3-propan-2-ylphenyl)ethanol?
The IUPAC name of 2-isocyano-1-(4-methoxy-3-propan-2-ylphenyl)ethanol (CID 5129872) is 2-isocyano-1-(4-methoxy-3-propan-2-ylphenyl)ethanol.
What is the SMILES notation for 2-isocyano-1-(4-methoxy-3-propan-2-ylphenyl)ethanol?
The canonical SMILES for 2-isocyano-1-(4-methoxy-3-propan-2-ylphenyl)ethanol is [C-]#[N+]CC(O)c1ccc(OC)c(C(C)C)c1.
What is the InChIKey of 2-isocyano-1-(4-methoxy-3-propan-2-ylphenyl)ethanol?
The InChIKey is BXFYUAWAFMXTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(2)11-7-10(12(15)8-14-3)5-6-13(11)16-4/h5-7,9,12,15H,8H2,1-2,4H3.
What are the key properties of 2-isocyano-1-(4-methoxy-3-propan-2-ylphenyl)ethanol?
2-isocyano-1-(4-methoxy-3-propan-2-ylphenyl)ethanol has a molecular weight of 219.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1-(4-methoxy-3-propan-2-ylphenyl)ethanol is sourced from PubChem (CID 5129872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).