1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene

C19H23N3O — CID 122470315

IUPAC1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(COC(CN=[N+]=[N-])c2ccccc2)cc1
InChIInChI=1S/C19H23N3O/c1-19(2,3)17-11-9-15(10-12-17)14-23-18(13-21-22-20)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3
InChIKeyCJKGQJWKSZQYCF-UHFFFAOYSA-N
MW309.41 g/mol
LogP5.55
Rot. Bonds6

About 1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene

1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene (PubChem CID 122470315) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene.

Molecular Properties

Compound Name1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene
PubChem CID122470315
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(COC(CN=[N+]=[N-])c2ccccc2)cc1
InChIInChI=1S/C19H23N3O/c1-19(2,3)17-11-9-15(10-12-17)14-23-18(13-21-22-20)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3
InChIKeyCJKGQJWKSZQYCF-UHFFFAOYSA-N
XLogP5.55
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.41
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-phenylethyl)benzene
CID 122533474
1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclopentylethyl)benzene
CID 122533485
1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-cyclohexylethyl)benzene
CID 122533484
1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene
CID 122533467
[(1S)-2-azido-1-phenylethoxy]-tert-butyl-dimethylsilane
CID 22867082
1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol
CID 59824366
1-[(3-azido-1-phenylpropoxy)methyl]-2-methoxybenzene
CID 57033234
3-azido-2-phenylmethoxypropanal
CID 130004617
(3R)-5-azido-4,4-difluoro-3-phenylmethoxypent-1-en-2-ol
CID 140585760
(2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid
CID 157294780
(2R)-2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethanamine
CID 130253876
(2-azido-1-bromoethyl)benzene
CID 24972616

Frequently Asked Questions

What is the IUPAC name of 1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene?
The IUPAC name of 1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene (CID 122470315) is 1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene.
What is the SMILES notation for 1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene?
The canonical SMILES for 1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene is CC(C)(C)c1ccc(COC(CN=[N+]=[N-])c2ccccc2)cc1.
What is the InChIKey of 1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene?
The InChIKey is CJKGQJWKSZQYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c1-19(2,3)17-11-9-15(10-12-17)14-23-18(13-21-22-20)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3.
What are the key properties of 1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene?
1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene has a molecular weight of 309.41 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene is sourced from PubChem (CID 122470315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).