2-isocyano-1-[4-(2-phenylethoxy)phenyl]ethanol

C17H17NO2 — CID 3677413

IUPAC2-isocyano-1-[4-(2-phenylethoxy)phenyl]ethanol
SMILES[C-]#[N+]CC(O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C17H17NO2/c1-18-13-17(19)15-7-9-16(10-8-15)20-12-11-14-5-3-2-4-6-14/h2-10,17,19H,11-13H2
InChIKeyNGJSTHLWMCBRJS-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.26
Rot. Bonds6

About 2-isocyano-1-[4-(2-phenylethoxy)phenyl]ethanol

2-isocyano-1-[4-(2-phenylethoxy)phenyl]ethanol (PubChem CID 3677413) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-isocyano-1-[4-(2-phenylethoxy)phenyl]ethanol.

Molecular Properties

Compound Name2-isocyano-1-[4-(2-phenylethoxy)phenyl]ethanol
PubChem CID3677413
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name2-isocyano-1-[4-(2-phenylethoxy)phenyl]ethanol
SMILES[C-]#[N+]CC(O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C17H17NO2/c1-18-13-17(19)15-7-9-16(10-8-15)20-12-11-14-5-3-2-4-6-14/h2-10,17,19H,11-13H2
InChIKeyNGJSTHLWMCBRJS-UHFFFAOYSA-N
XLogP3.26
TPSA33.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.26
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

3-phenyl-1-(4-propoxyphenyl)propan-1-ol
CID 62795595
(1S)-1-[4-(3-phenylpropoxy)phenyl]propan-1-ol
CID 78933443
1-(3-phenoxy-1-phenylpropyl)-4-(2-phenylethoxy)benzene
CID 173321187
1-[4-(2-phenylethoxy)phenyl]ethanamine
CID 16785512
1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol
CID 19382498
1-butan-2-yl-4-(2-phenylethoxy)benzene
CID 90246528
3-amino-2-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 121229070
1-methoxy-4-(2-phenylethoxy)benzene
CID 101213669
(1S)-1-[4-(2-phenoxyethoxy)phenyl]propan-1-ol
CID 78932191
(1R)-1-[4-(2-pyridin-4-ylethoxy)phenyl]propan-1-ol
CID 63365438
3-phenoxy-1-(4-propylphenyl)propan-1-ol
CID 62802067
2-[4-(2-methoxyethyl)phenoxy]-1-phenylethanol
CID 60730618

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1-[4-(2-phenylethoxy)phenyl]ethanol?
The IUPAC name of 2-isocyano-1-[4-(2-phenylethoxy)phenyl]ethanol (CID 3677413) is 2-isocyano-1-[4-(2-phenylethoxy)phenyl]ethanol.
What is the SMILES notation for 2-isocyano-1-[4-(2-phenylethoxy)phenyl]ethanol?
The canonical SMILES for 2-isocyano-1-[4-(2-phenylethoxy)phenyl]ethanol is [C-]#[N+]CC(O)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of 2-isocyano-1-[4-(2-phenylethoxy)phenyl]ethanol?
The InChIKey is NGJSTHLWMCBRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-18-13-17(19)15-7-9-16(10-8-15)20-12-11-14-5-3-2-4-6-14/h2-10,17,19H,11-13H2.
What are the key properties of 2-isocyano-1-[4-(2-phenylethoxy)phenyl]ethanol?
2-isocyano-1-[4-(2-phenylethoxy)phenyl]ethanol has a molecular weight of 267.33 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1-[4-(2-phenylethoxy)phenyl]ethanol is sourced from PubChem (CID 3677413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).