1-(1-isocyanoethyl)-3,5-dimethyl-2-phenylmethoxybenzene

C18H19NO — CID 5038201

IUPAC1-(1-isocyanoethyl)-3,5-dimethyl-2-phenylmethoxybenzene
SMILES[C-]#[N+]C(C)c1cc(C)cc(C)c1OCc1ccccc1
InChIInChI=1S/C18H19NO/c1-13-10-14(2)18(17(11-13)15(3)19-4)20-12-16-8-6-5-7-9-16/h5-11,15H,12H2,1-3H3
InChIKeyVCQLCFNCXDNHCK-UHFFFAOYSA-N
MW265.36 g/mol
LogP4.86
Rot. Bonds4

About 1-(1-isocyanoethyl)-3,5-dimethyl-2-phenylmethoxybenzene

1-(1-isocyanoethyl)-3,5-dimethyl-2-phenylmethoxybenzene (PubChem CID 5038201) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-(1-isocyanoethyl)-3,5-dimethyl-2-phenylmethoxybenzene.

Molecular Properties

Compound Name1-(1-isocyanoethyl)-3,5-dimethyl-2-phenylmethoxybenzene
PubChem CID5038201
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name1-(1-isocyanoethyl)-3,5-dimethyl-2-phenylmethoxybenzene
SMILES[C-]#[N+]C(C)c1cc(C)cc(C)c1OCc1ccccc1
InChIInChI=1S/C18H19NO/c1-13-10-14(2)18(17(11-13)15(3)19-4)20-12-16-8-6-5-7-9-16/h5-11,15H,12H2,1-3H3
InChIKeyVCQLCFNCXDNHCK-UHFFFAOYSA-N
XLogP4.86
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3,5-dimethyl-2-phenylmethoxyphenyl)ethyl]-4,6-dimethylphenol
CID 58819703
1-fluoro-3,5-dimethyl-2-phenylmethoxybenzene
CID 90166919
1-ethyl-3,5-dimethyl-2-phenylmethoxybenzene
CID 142077651
1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239
1-(3,5-dimethyl-2-phenylmethoxyphenyl)ethanone
CID 70039438
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethanamine
CID 171244432
1-[3,5-dimethyl-2-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-ol
CID 171366731
2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
CID 117457924
4-methoxy-1-methyl-3,5-diphenyl-2-phenylmethoxybenzene
CID 173306143
4-methoxy-2,5-dimethyl-3-phenylmethoxybenzaldehyde
CID 142270247
3-methyl-4-phenylmethoxynaphthalen-1-ol
CID 12051652
1-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)ethanamine
CID 117402181

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanoethyl)-3,5-dimethyl-2-phenylmethoxybenzene?
The IUPAC name of 1-(1-isocyanoethyl)-3,5-dimethyl-2-phenylmethoxybenzene (CID 5038201) is 1-(1-isocyanoethyl)-3,5-dimethyl-2-phenylmethoxybenzene.
What is the SMILES notation for 1-(1-isocyanoethyl)-3,5-dimethyl-2-phenylmethoxybenzene?
The canonical SMILES for 1-(1-isocyanoethyl)-3,5-dimethyl-2-phenylmethoxybenzene is [C-]#[N+]C(C)c1cc(C)cc(C)c1OCc1ccccc1.
What is the InChIKey of 1-(1-isocyanoethyl)-3,5-dimethyl-2-phenylmethoxybenzene?
The InChIKey is VCQLCFNCXDNHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-13-10-14(2)18(17(11-13)15(3)19-4)20-12-16-8-6-5-7-9-16/h5-11,15H,12H2,1-3H3.
What are the key properties of 1-(1-isocyanoethyl)-3,5-dimethyl-2-phenylmethoxybenzene?
1-(1-isocyanoethyl)-3,5-dimethyl-2-phenylmethoxybenzene has a molecular weight of 265.36 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanoethyl)-3,5-dimethyl-2-phenylmethoxybenzene is sourced from PubChem (CID 5038201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).