1-(2-azidopropyl)-4-tert-butylbenzene

C13H19N3 — CID 122211561

IUPAC1-(2-azidopropyl)-4-tert-butylbenzene
SMILESCC(Cc1ccc(C(C)(C)C)cc1)N=[N+]=[N-]
InChIInChI=1S/C13H19N3/c1-10(15-16-14)9-11-5-7-12(8-6-11)13(2,3)4/h5-8,10H,9H2,1-4H3
InChIKeyDQEQSJZJXMDZBS-UHFFFAOYSA-N
MW217.32 g/mol
LogP4.23
Rot. Bonds3

About 1-(2-azidopropyl)-4-tert-butylbenzene

1-(2-azidopropyl)-4-tert-butylbenzene (PubChem CID 122211561) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 1-(2-azidopropyl)-4-tert-butylbenzene.

Molecular Properties

Compound Name1-(2-azidopropyl)-4-tert-butylbenzene
PubChem CID122211561
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name1-(2-azidopropyl)-4-tert-butylbenzene
SMILESCC(Cc1ccc(C(C)(C)C)cc1)N=[N+]=[N-]
InChIInChI=1S/C13H19N3/c1-10(15-16-14)9-11-5-7-12(8-6-11)13(2,3)4/h5-8,10H,9H2,1-4H3
InChIKeyDQEQSJZJXMDZBS-UHFFFAOYSA-N
XLogP4.23
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 54.23
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

1-(2-azidopropyl)-4-nitrosobenzene
CID 173493901
1-tert-butyl-4-(2-methylbutyl)benzene;ethane
CID 156874515
1-tert-butyl-4-(2,2-diethoxyethyl)benzene
CID 119030887
1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene
CID 104853515
1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene
CID 63471410
1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene
CID 66034313
1-tert-butyl-4-ethylbenzene
CID 157359507
2,4-diazidopentane
CID 78066525
1-tert-butyl-4-(2,4,5,5-tetramethylhexyl)benzene
CID 57303246
bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium
CID 58260924
3-[(4-tert-butylphenyl)methyl]-4-methylpentan-2-amine
CID 63401736
5-(4-tert-butylphenyl)-4-methylpentan-2-ol
CID 64719679

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidopropyl)-4-tert-butylbenzene?
The IUPAC name of 1-(2-azidopropyl)-4-tert-butylbenzene (CID 122211561) is 1-(2-azidopropyl)-4-tert-butylbenzene.
What is the SMILES notation for 1-(2-azidopropyl)-4-tert-butylbenzene?
The canonical SMILES for 1-(2-azidopropyl)-4-tert-butylbenzene is CC(Cc1ccc(C(C)(C)C)cc1)N=[N+]=[N-].
What is the InChIKey of 1-(2-azidopropyl)-4-tert-butylbenzene?
The InChIKey is DQEQSJZJXMDZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-10(15-16-14)9-11-5-7-12(8-6-11)13(2,3)4/h5-8,10H,9H2,1-4H3.
What are the key properties of 1-(2-azidopropyl)-4-tert-butylbenzene?
1-(2-azidopropyl)-4-tert-butylbenzene has a molecular weight of 217.32 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidopropyl)-4-tert-butylbenzene is sourced from PubChem (CID 122211561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).