4,4-diazidopentan-2-yloxymethylbenzene

C12H16N6O — CID 174410204

IUPAC4,4-diazidopentan-2-yloxymethylbenzene
SMILESCC(CC(C)(N=[N+]=[N-])N=[N+]=[N-])OCc1ccccc1
InChIInChI=1S/C12H16N6O/c1-10(8-12(2,15-17-13)16-18-14)19-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyOEARRJVOYHOJPZ-UHFFFAOYSA-N
MW260.30 g/mol
LogP4.32
Rot. Bonds7

About 4,4-diazidopentan-2-yloxymethylbenzene

4,4-diazidopentan-2-yloxymethylbenzene (PubChem CID 174410204) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 4,4-diazidopentan-2-yloxymethylbenzene.

Molecular Properties

Compound Name4,4-diazidopentan-2-yloxymethylbenzene
PubChem CID174410204
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name4,4-diazidopentan-2-yloxymethylbenzene
SMILESCC(CC(C)(N=[N+]=[N-])N=[N+]=[N-])OCc1ccccc1
InChIInChI=1S/C12H16N6O/c1-10(8-12(2,15-17-13)16-18-14)19-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyOEARRJVOYHOJPZ-UHFFFAOYSA-N
XLogP4.32
TPSA106.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

butan-2-yloxymethylbenzene;ethane
CID 161043537
[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane
CID 143788890
2-[2-[2-(2-phenylmethoxypropoxy)propoxy]propoxy]propan-1-ol
CID 139744930
(2R,5R)-5-phenylmethoxyhexan-2-ol
CID 13411955
1-chloroethoxymethylbenzene
CID 12510706
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
(2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid
CID 157294780
1-butoxypropan-2-yloxymethylbenzene
CID 12963722
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene
CID 122470315
(S)-2-methyl-N-[(2S)-2-phenylmethoxypropylidene]propane-2-sulfinamide
CID 129053217

Frequently Asked Questions

What is the IUPAC name of 4,4-diazidopentan-2-yloxymethylbenzene?
The IUPAC name of 4,4-diazidopentan-2-yloxymethylbenzene (CID 174410204) is 4,4-diazidopentan-2-yloxymethylbenzene.
What is the SMILES notation for 4,4-diazidopentan-2-yloxymethylbenzene?
The canonical SMILES for 4,4-diazidopentan-2-yloxymethylbenzene is CC(CC(C)(N=[N+]=[N-])N=[N+]=[N-])OCc1ccccc1.
What is the InChIKey of 4,4-diazidopentan-2-yloxymethylbenzene?
The InChIKey is OEARRJVOYHOJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-10(8-12(2,15-17-13)16-18-14)19-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 4,4-diazidopentan-2-yloxymethylbenzene?
4,4-diazidopentan-2-yloxymethylbenzene has a molecular weight of 260.30 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diazidopentan-2-yloxymethylbenzene is sourced from PubChem (CID 174410204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).