azidoethane;butan-2-ylbenzene

C12H19N3 — CID 161488287

IUPACazidoethane;butan-2-ylbenzene
SMILESCCC(C)c1ccccc1.CCN=[N+]=[N-]
InChIInChI=1S/C10H14.C2H5N3/c1-3-9(2)10-7-5-4-6-8-10;1-2-4-5-3/h4-9H,3H2,1-2H3;2H2,1H3
InChIKeyWFGNGQPIDDQOJD-UHFFFAOYSA-N
MW205.31 g/mol
LogP4.52
Rot. Bonds3

About azidoethane;butan-2-ylbenzene

azidoethane;butan-2-ylbenzene (PubChem CID 161488287) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is azidoethane;butan-2-ylbenzene.

Molecular Properties

Compound Nameazidoethane;butan-2-ylbenzene
PubChem CID161488287
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Nameazidoethane;butan-2-ylbenzene
SMILESCCC(C)c1ccccc1.CCN=[N+]=[N-]
InChIInChI=1S/C10H14.C2H5N3/c1-3-9(2)10-7-5-4-6-8-10;1-2-4-5-3/h4-9H,3H2,1-2H3;2H2,1H3
InChIKeyWFGNGQPIDDQOJD-UHFFFAOYSA-N
XLogP4.52
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ylbenzene;ethyl(trimethyl)azanium;chloride
CID 169426198
butan-2-ylbenzene;(4-butan-2-ylphenyl)-trimethylsilane
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1-(4-butan-2-ylphenyl)-N-methyl-1-phenylmethanamine
CID 43483039
[(2S,3S)-3-azidobutan-2-yl]benzene
CID 131049282
butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate
CID 162215366
[(1R)-1,3-diazido-3-phenylpropyl]benzene
CID 173489253
1-butan-2-yl-4-(1-phenylethoxy)benzene
CID 58079027
1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
(2-azido-1-bromoethyl)benzene
CID 24972616
[(1R,2R)-1,2-diazidopropyl]benzene
CID 153288330
pentan-2-ylbenzene
CID 17627
(1R)-2-azido-1-phenylpropan-1-ol
CID 89372094

Frequently Asked Questions

What is the IUPAC name of azidoethane;butan-2-ylbenzene?
The IUPAC name of azidoethane;butan-2-ylbenzene (CID 161488287) is azidoethane;butan-2-ylbenzene.
What is the SMILES notation for azidoethane;butan-2-ylbenzene?
The canonical SMILES for azidoethane;butan-2-ylbenzene is CCC(C)c1ccccc1.CCN=[N+]=[N-].
What is the InChIKey of azidoethane;butan-2-ylbenzene?
The InChIKey is WFGNGQPIDDQOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C2H5N3/c1-3-9(2)10-7-5-4-6-8-10;1-2-4-5-3/h4-9H,3H2,1-2H3;2H2,1H3.
What are the key properties of azidoethane;butan-2-ylbenzene?
azidoethane;butan-2-ylbenzene has a molecular weight of 205.31 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azidoethane;butan-2-ylbenzene is sourced from PubChem (CID 161488287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).